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 1dej_1_A DATA FIRST_RESID 1 DATA SEQUENCE DGEDVQALVI DNGSGMCKAG FAGDDAPRAV FPSIVGRPRH TGXXXXXXXK DATA SEQUENCE DSYVGDEAQS KRGILTLKYP IEXGIVTNWD DMEKIWHHTF YNELRVAPEE DATA SEQUENCE HPVLLTEAPL NPKANREKMT QIMFETFNTP AMYVAIQAVL SLYASGRTTG DATA SEQUENCE IVMDSGDGVS HTVPIYEGYA LPHAILRLDL AGRDLTDYMM KILTERGYSF DATA SEQUENCE TTTAEREIVR DIKEKLAYVA LDFEAEMKAY KESSALEKSY ELPDGQVITI DATA SEQUENCE GNERFRCPEA LFQPSFLGME SAGIHETTYN SIMKCDVDIR KDLYGNVVLS DATA SEQUENCE GGTTMFPGIA DRMNKELTAL APSTMKIKII APPERKYSVW IGGSILASLS DATA SEQUENCE TFQQMWISKH EYDESGPSIV HRKCF 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.142 176.300 -0.263 0.000 2.045 1 D CA 0.000 53.541 54.000 -0.766 0.000 0.868 1 D CB 0.000 39.984 40.800 -1.359 0.000 0.688 2 G N 2.150 110.890 108.800 -0.099 0.000 2.667 2 G HA2 0.278 4.238 3.960 -0.000 0.000 0.244 2 G HA3 0.278 4.238 3.960 -0.000 0.000 0.244 2 G C 0.009 174.926 174.900 0.028 0.000 3.242 2 G CA -0.018 45.103 45.100 0.036 0.000 0.634 2 G HN 0.560 nan 8.290 nan 0.000 0.410 3 E N 1.578 121.800 120.200 0.037 0.000 2.886 3 E HA -0.197 4.153 4.350 -0.000 0.000 0.297 3 E C 0.592 177.211 176.600 0.031 0.000 1.456 3 E CA 0.581 57.002 56.400 0.034 0.000 1.540 3 E CB 0.630 30.357 29.700 0.045 0.000 0.943 3 E HN 0.432 nan 8.360 nan 0.000 0.461 4 D N -0.183 120.232 120.400 0.025 0.000 2.330 4 D HA -0.168 4.472 4.640 -0.000 0.000 0.228 4 D C 0.788 177.089 176.300 0.002 0.000 1.136 4 D CA 1.412 55.418 54.000 0.011 0.000 0.983 4 D CB -0.496 40.311 40.800 0.013 0.000 1.403 4 D HN 0.148 nan 8.370 nan 0.000 0.524 5 V N 0.448 120.362 119.914 0.001 0.000 2.567 5 V HA 0.123 4.243 4.120 -0.000 0.000 0.289 5 V C -0.428 175.691 176.094 0.040 0.000 1.049 5 V CA -0.381 61.902 62.300 -0.028 0.000 0.969 5 V CB 1.558 33.329 31.823 -0.088 0.000 0.995 5 V HN 0.158 nan 8.190 nan 0.000 0.471 6 Q N 5.322 125.183 119.800 0.102 0.000 2.398 6 Q HA 0.627 4.967 4.340 -0.000 0.000 0.251 6 Q C -0.239 175.931 176.000 0.283 0.000 0.999 6 Q CA 0.022 55.968 55.803 0.238 0.000 0.874 6 Q CB 1.056 29.999 28.738 0.342 0.000 1.215 6 Q HN 0.989 nan 8.270 nan 0.000 0.470 7 A N 4.715 127.648 122.820 0.188 0.000 2.351 7 A HA 0.591 4.911 4.320 -0.000 0.000 0.257 7 A C -0.675 176.983 177.584 0.124 0.000 1.087 7 A CA -0.388 51.734 52.037 0.143 0.000 0.798 7 A CB 0.378 19.539 19.000 0.269 0.000 1.033 7 A HN 0.816 nan 8.150 nan 0.000 0.488 8 L N 1.009 122.258 121.223 0.044 0.000 2.332 8 L HA 0.686 5.026 4.340 -0.000 0.000 0.269 8 L C -0.799 176.071 176.870 0.001 0.000 1.016 8 L CA -1.003 53.802 54.840 -0.060 0.000 0.809 8 L CB 1.811 43.779 42.059 -0.151 0.000 1.280 8 L HN 0.394 nan 8.230 nan 0.000 0.447 9 V N 2.451 122.354 119.914 -0.019 0.000 2.577 9 V HA 0.489 4.609 4.120 -0.000 0.000 0.303 9 V C -0.423 175.744 176.094 0.121 0.000 1.042 9 V CA -0.297 61.956 62.300 -0.077 0.000 0.872 9 V CB 2.097 33.592 31.823 -0.547 0.000 0.998 9 V HN 0.481 nan 8.190 nan 0.000 0.423 10 I N 3.447 124.064 120.570 0.079 0.000 2.418 10 I HA 0.437 4.607 4.170 -0.000 0.000 0.287 10 I C -1.081 175.134 176.117 0.162 0.000 1.008 10 I CA -0.343 61.044 61.300 0.143 0.000 1.104 10 I CB 2.062 40.100 38.000 0.062 0.000 1.264 10 I HN 0.550 nan 8.210 nan 0.000 0.438 11 D N 5.849 126.386 120.400 0.229 0.000 2.460 11 D HA 0.256 4.896 4.640 -0.000 0.000 0.232 11 D C -0.599 175.769 176.300 0.112 0.000 1.079 11 D CA -0.376 53.732 54.000 0.179 0.000 0.864 11 D CB 0.559 41.508 40.800 0.247 0.000 1.048 11 D HN 0.381 nan 8.370 nan 0.000 0.523 12 N N 2.126 120.894 118.700 0.113 0.000 2.408 12 N HA 0.535 5.275 4.740 -0.000 0.000 0.257 12 N C 0.162 175.679 175.510 0.011 0.000 1.064 12 N CA -0.347 52.730 53.050 0.046 0.000 0.952 12 N CB 1.626 40.163 38.487 0.084 0.000 1.093 12 N HN 0.403 nan 8.380 nan 0.000 0.490 13 G N -0.115 108.665 108.800 -0.032 0.000 2.597 13 G HA2 0.214 4.174 3.960 -0.000 0.000 0.317 13 G HA3 0.214 4.174 3.960 -0.000 0.000 0.317 13 G C 0.476 175.357 174.900 -0.032 0.000 1.230 13 G CA -0.589 44.499 45.100 -0.020 0.000 0.996 13 G HN 0.466 nan 8.290 nan 0.000 0.490 14 S N -0.458 115.226 115.700 -0.027 0.000 2.382 14 S HA -0.072 4.398 4.470 -0.000 0.000 0.228 14 S C 2.191 176.805 174.600 0.022 0.000 1.027 14 S CA 1.627 59.806 58.200 -0.034 0.000 0.991 14 S CB -0.109 63.042 63.200 -0.083 0.000 0.823 14 S HN 0.810 nan 8.310 nan 0.000 0.469 15 G N -0.137 108.671 108.800 0.014 0.000 2.727 15 G HA2 0.308 4.268 3.960 -0.000 0.000 0.203 15 G HA3 0.308 4.268 3.960 -0.000 0.000 0.203 15 G C 0.274 175.203 174.900 0.048 0.000 1.117 15 G CA -0.048 45.102 45.100 0.083 0.000 0.817 15 G HN 0.212 nan 8.290 nan 0.000 0.553 16 M N 0.436 120.018 119.600 -0.030 0.000 2.464 16 M HA 0.393 4.873 4.480 -0.000 0.000 0.308 16 M C -1.133 175.042 176.300 -0.207 0.000 1.127 16 M CA -1.144 54.090 55.300 -0.111 0.000 0.913 16 M CB 1.388 33.954 32.600 -0.057 0.000 1.689 16 M HN 0.028 nan 8.290 nan 0.000 0.445 17 C N 3.432 122.449 119.300 -0.471 0.000 2.350 17 C HA 0.708 5.168 4.460 -0.000 0.000 0.348 17 C C -0.405 174.329 174.990 -0.427 0.000 1.260 17 C CA -0.301 58.397 59.018 -0.533 0.000 1.966 17 C CB 0.011 27.150 27.740 -1.002 0.000 2.380 17 C HN 0.807 nan 8.230 nan 0.000 0.535 18 K N 3.965 124.261 120.400 -0.173 0.000 2.413 18 K HA 0.778 5.098 4.320 -0.000 0.000 0.257 18 K C -0.548 176.026 176.600 -0.043 0.000 0.946 18 K CA 0.126 56.323 56.287 -0.150 0.000 0.823 18 K CB 1.707 34.165 32.500 -0.069 0.000 1.109 18 K HN 0.883 nan 8.250 nan 0.000 0.427 19 A N 1.423 124.152 122.820 -0.152 0.000 2.498 19 A HA 0.962 5.282 4.320 -0.000 0.000 0.298 19 A C -0.370 177.153 177.584 -0.102 0.000 1.075 19 A CA -0.168 51.883 52.037 0.024 0.000 0.714 19 A CB 1.770 20.787 19.000 0.028 0.000 1.299 19 A HN 0.710 nan 8.150 nan 0.000 0.407 20 G N -0.714 108.164 108.800 0.129 0.000 2.364 20 G HA2 0.526 4.486 3.960 -0.000 0.000 0.286 20 G HA3 0.526 4.486 3.960 -0.000 0.000 0.286 20 G C -1.773 173.097 174.900 -0.049 0.000 1.241 20 G CA -0.607 44.507 45.100 0.024 0.000 0.887 20 G HN 0.676 nan 8.290 nan 0.000 0.484 21 F N 1.413 121.597 119.950 0.390 0.000 2.458 21 F HA 0.686 5.213 4.527 -0.000 0.000 0.336 21 F C 0.902 176.837 175.800 0.225 0.000 1.114 21 F CA -0.350 57.780 58.000 0.217 0.000 0.987 21 F CB 2.184 41.253 39.000 0.114 0.000 1.130 21 F HN 0.659 nan 8.300 nan 0.000 0.458 22 A N 2.039 124.992 122.820 0.222 0.000 2.546 22 A HA 0.428 4.748 4.320 -0.000 0.000 0.243 22 A C 1.216 178.876 177.584 0.127 0.000 1.063 22 A CA 0.943 53.020 52.037 0.066 0.000 0.757 22 A CB -0.697 18.343 19.000 0.068 0.000 0.991 22 A HN 1.554 nan 8.150 nan 0.000 0.503 23 G N 2.156 111.004 108.800 0.081 0.000 2.259 23 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.217 23 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.217 23 G C 0.004 174.990 174.900 0.144 0.000 1.001 23 G CA 0.249 45.406 45.100 0.095 0.000 0.627 23 G HN 0.774 nan 8.290 nan 0.000 0.501 24 D N 1.005 121.558 120.400 0.255 0.000 2.354 24 D HA 0.452 5.092 4.640 -0.000 0.000 0.247 24 D C 1.117 177.604 176.300 0.312 0.000 1.138 24 D CA 0.300 54.458 54.000 0.263 0.000 0.958 24 D CB 0.883 41.877 40.800 0.323 0.000 1.144 24 D HN 0.317 nan 8.370 nan 0.000 0.458 25 D N -1.009 119.521 120.400 0.217 0.000 2.339 25 D HA 0.265 4.905 4.640 -0.000 0.000 0.217 25 D C -0.290 176.146 176.300 0.227 0.000 1.050 25 D CA -0.328 53.803 54.000 0.218 0.000 0.856 25 D CB 0.154 41.028 40.800 0.124 0.000 0.922 25 D HN 0.292 nan 8.370 nan 0.000 0.518 26 A N 0.404 123.284 122.820 0.100 0.000 2.604 26 A HA 0.581 4.901 4.320 -0.000 0.000 0.295 26 A C -2.985 173.960 177.584 -1.065 0.000 1.067 26 A CA -1.432 50.422 52.037 -0.304 0.000 0.683 26 A CB 1.256 20.114 19.000 -0.237 0.000 1.281 26 A HN -0.050 nan 8.150 nan 0.000 0.407 27 P HA 0.175 nan 4.420 nan 0.000 0.267 27 P C 0.174 176.988 177.300 -0.810 0.000 1.205 27 P CA 0.039 62.049 63.100 -1.815 0.000 0.765 27 P CB 1.078 31.715 31.700 -1.772 0.000 0.828 28 R N 3.238 123.461 120.500 -0.463 0.000 2.148 28 R HA 0.147 4.487 4.340 -0.000 0.000 0.223 28 R C 0.467 176.680 176.300 -0.145 0.000 1.088 28 R CA 1.045 57.038 56.100 -0.179 0.000 0.985 28 R CB -0.383 29.950 30.300 0.054 0.000 0.880 28 R HN 0.621 nan 8.270 nan 0.000 0.451 29 A N -0.347 122.377 122.820 -0.159 0.000 2.359 29 A HA 0.627 4.947 4.320 -0.000 0.000 0.303 29 A C -1.473 176.107 177.584 -0.006 0.000 1.066 29 A CA -0.662 51.372 52.037 -0.004 0.000 0.730 29 A CB 1.941 21.001 19.000 0.101 0.000 1.211 29 A HN -0.024 nan 8.150 nan 0.000 0.439 30 V N 3.752 123.699 119.914 0.054 0.000 2.409 30 V HA 0.681 4.801 4.120 -0.000 0.000 0.290 30 V C -0.910 175.265 176.094 0.134 0.000 1.017 30 V CA -0.296 61.998 62.300 -0.009 0.000 0.841 30 V CB 0.369 32.168 31.823 -0.039 0.000 1.003 30 V HN 0.915 nan 8.190 nan 0.000 0.426 31 F N 3.955 123.910 119.950 0.007 0.000 2.662 31 F HA 0.921 5.448 4.527 -0.000 0.000 0.312 31 F C -3.205 172.598 175.800 0.005 0.000 1.113 31 F CA -3.296 54.714 58.000 0.017 0.000 0.951 31 F CB 1.490 40.517 39.000 0.045 0.000 1.344 31 F HN 0.189 nan 8.300 nan 0.000 0.462 32 P HA 0.108 nan 4.420 nan 0.000 0.271 32 P C -0.403 176.907 177.300 0.017 0.000 1.220 32 P CA -0.127 62.998 63.100 0.042 0.000 0.768 32 P CB 1.306 33.036 31.700 0.051 0.000 0.848 33 S N 3.824 119.484 115.700 -0.066 0.000 4.087 33 S HA 0.317 4.787 4.470 -0.000 0.000 0.213 33 S C -0.195 174.319 174.600 -0.144 0.000 1.415 33 S CA -0.341 57.807 58.200 -0.087 0.000 0.893 33 S CB -1.661 61.494 63.200 -0.074 0.000 1.529 33 S HN 0.233 nan 8.310 nan 0.000 0.457 34 I N 2.571 123.039 120.570 -0.171 0.000 2.582 34 I HA 0.455 4.625 4.170 -0.000 0.000 0.292 34 I C -0.943 175.065 176.117 -0.182 0.000 1.066 34 I CA -0.954 60.151 61.300 -0.325 0.000 1.053 34 I CB 2.469 40.231 38.000 -0.397 0.000 1.241 34 I HN 0.024 nan 8.210 nan 0.000 0.421 35 V N 3.928 123.737 119.914 -0.175 0.000 2.487 35 V HA 0.696 4.816 4.120 -0.000 0.000 0.298 35 V C 0.255 176.307 176.094 -0.070 0.000 1.028 35 V CA -0.510 61.732 62.300 -0.096 0.000 0.860 35 V CB 1.723 33.503 31.823 -0.072 0.000 0.991 35 V HN 0.889 nan 8.190 nan 0.000 0.427 36 G N 4.050 112.846 108.800 -0.007 0.000 2.415 36 G HA2 0.764 4.724 3.960 -0.000 0.000 0.327 36 G HA3 0.764 4.724 3.960 -0.000 0.000 0.327 36 G C -0.780 174.168 174.900 0.080 0.000 1.182 36 G CA -0.688 44.428 45.100 0.026 0.000 0.924 36 G HN 0.620 nan 8.290 nan 0.000 0.470 37 R N 1.915 122.440 120.500 0.042 0.000 2.744 37 R HA 0.410 4.750 4.340 -0.000 0.000 0.279 37 R C -2.757 173.559 176.300 0.026 0.000 0.977 37 R CA -1.810 54.317 56.100 0.045 0.000 0.906 37 R CB 2.564 32.869 30.300 0.008 0.000 1.197 37 R HN 0.298 nan 8.270 nan 0.000 0.463 38 P HA -0.023 nan 4.420 nan 0.000 0.262 38 P C -0.080 177.169 177.300 -0.085 0.000 1.182 38 P CA 0.317 63.422 63.100 0.008 0.000 0.761 38 P CB 0.562 32.287 31.700 0.041 0.000 0.795 39 R N 2.180 122.580 120.500 -0.167 0.000 2.148 39 R HA -0.128 4.212 4.340 -0.000 0.000 0.227 39 R C 1.339 177.188 176.300 -0.752 0.000 1.103 39 R CA 1.314 57.150 56.100 -0.440 0.000 0.983 39 R CB -0.134 29.860 30.300 -0.509 0.000 0.874 39 R HN 0.698 nan 8.270 nan 0.000 0.451 40 H N -2.214 116.865 119.070 0.015 0.000 2.074 40 H HA 0.311 4.867 4.556 -0.000 0.000 0.198 40 H C 0.237 175.576 175.328 0.017 0.000 0.938 40 H CA 0.353 56.409 56.048 0.014 0.000 1.125 40 H CB 0.925 30.694 29.762 0.011 0.000 1.195 40 H HN -0.107 nan 8.280 nan 0.000 0.430 41 T N -0.104 114.530 114.554 0.134 0.000 2.889 41 T HA 0.451 4.801 4.350 -0.000 0.000 0.315 41 T C 0.166 174.909 174.700 0.072 0.000 1.291 41 T CA -0.113 62.035 62.100 0.080 0.000 1.028 41 T CB 2.691 71.602 68.868 0.073 0.000 1.235 41 T HN 0.700 nan 8.240 nan 0.000 0.491 51 D N 1.772 122.149 120.400 -0.038 0.000 2.329 51 D HA 0.356 4.996 4.640 -0.000 0.000 0.246 51 D C -0.450 175.796 176.300 -0.089 0.000 1.111 51 D CA 0.517 54.468 54.000 -0.082 0.000 0.941 51 D CB 1.620 42.394 40.800 -0.044 0.000 1.169 51 D HN 0.277 nan 8.370 nan 0.000 0.441 52 S N 0.299 115.863 115.700 -0.226 0.000 2.552 52 S HA 0.571 5.041 4.470 -0.000 0.000 0.272 52 S C -1.603 172.743 174.600 -0.422 0.000 1.150 52 S CA -0.897 57.202 58.200 -0.168 0.000 0.849 52 S CB 0.875 64.022 63.200 -0.088 0.000 1.113 52 S HN 0.344 nan 8.310 nan 0.000 0.458 53 Y N -0.118 120.155 120.300 -0.046 0.000 2.499 53 Y HA 0.740 5.290 4.550 -0.000 0.000 0.347 53 Y C -0.292 175.533 175.900 -0.125 0.000 0.987 53 Y CA -0.923 57.138 58.100 -0.066 0.000 1.044 53 Y CB 2.252 40.677 38.460 -0.058 0.000 1.245 53 Y HN 0.699 nan 8.280 nan 0.000 0.461 54 V N 1.859 121.719 119.914 -0.090 0.000 2.769 54 V HA 0.812 4.932 4.120 -0.000 0.000 0.312 54 V C 0.470 176.401 176.094 -0.270 0.000 1.061 54 V CA -0.117 62.014 62.300 -0.280 0.000 0.931 54 V CB 1.199 32.645 31.823 -0.628 0.000 1.010 54 V HN 1.092 nan 8.190 nan 0.000 0.433 55 G N 3.406 112.127 108.800 -0.132 0.000 2.547 55 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.271 55 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.271 55 G C 0.515 175.406 174.900 -0.015 0.000 1.209 55 G CA 0.539 45.633 45.100 -0.011 0.000 0.959 55 G HN 0.652 nan 8.290 nan 0.000 0.563 56 D N 0.341 120.754 120.400 0.022 0.000 2.133 56 D HA -0.102 4.537 4.640 -0.000 0.000 0.195 56 D C 2.069 178.367 176.300 -0.003 0.000 0.997 56 D CA 1.664 55.675 54.000 0.018 0.000 0.840 56 D CB -0.254 40.570 40.800 0.039 0.000 0.947 56 D HN 0.645 nan 8.370 nan 0.000 0.452 57 E N 0.362 120.565 120.200 0.004 0.000 2.110 57 E HA -0.141 4.209 4.350 -0.000 0.000 0.193 57 E C 2.023 178.595 176.600 -0.047 0.000 0.988 57 E CA 0.863 57.266 56.400 0.004 0.000 0.804 57 E CB 0.064 29.817 29.700 0.089 0.000 0.745 57 E HN 0.184 nan 8.360 nan 0.000 0.458 58 A N 0.845 123.654 122.820 -0.018 0.000 1.902 58 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 58 A C 2.141 179.676 177.584 -0.083 0.000 1.181 58 A CA 1.148 53.157 52.037 -0.045 0.000 0.623 58 A CB -0.427 18.556 19.000 -0.029 0.000 0.818 58 A HN 0.218 nan 8.150 nan 0.000 0.443 59 Q N 0.231 119.994 119.800 -0.061 0.000 2.096 59 Q HA -0.163 4.177 4.340 -0.000 0.000 0.204 59 Q C 2.564 178.533 176.000 -0.051 0.000 0.982 59 Q CA 2.072 57.845 55.803 -0.050 0.000 0.850 59 Q CB -0.513 28.210 28.738 -0.025 0.000 0.901 59 Q HN 0.818 nan 8.270 nan 0.000 0.422 60 S N -0.000 115.666 115.700 -0.055 0.000 2.447 60 S HA -0.068 4.402 4.470 -0.000 0.000 0.233 60 S C 1.207 175.755 174.600 -0.088 0.000 1.006 60 S CA 0.765 58.931 58.200 -0.057 0.000 0.957 60 S CB -0.003 63.170 63.200 -0.046 0.000 0.773 60 S HN 0.268 nan 8.310 nan 0.000 0.507 61 K N 1.112 121.428 120.400 -0.140 0.000 2.514 61 K HA 0.237 4.557 4.320 -0.000 0.000 0.207 61 K C 1.641 178.162 176.600 -0.132 0.000 1.035 61 K CA -0.203 55.980 56.287 -0.172 0.000 1.113 61 K CB 0.277 32.581 32.500 -0.326 0.000 0.846 61 K HN 0.519 nan 8.250 nan 0.000 0.491 62 R N 0.362 120.808 120.500 -0.090 0.000 2.170 62 R HA -0.109 4.231 4.340 -0.000 0.000 0.242 62 R C 1.755 178.026 176.300 -0.048 0.000 1.145 62 R CA 1.764 57.825 56.100 -0.065 0.000 0.984 62 R CB -0.727 29.547 30.300 -0.043 0.000 0.869 62 R HN 0.160 nan 8.270 nan 0.000 0.455 63 G N 2.016 110.792 108.800 -0.041 0.000 2.534 63 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.217 63 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.217 63 G C 1.438 176.330 174.900 -0.013 0.000 1.128 63 G CA 0.660 45.748 45.100 -0.020 0.000 0.784 63 G HN 0.586 nan 8.290 nan 0.000 0.542 64 I N -2.658 117.893 120.570 -0.032 0.000 4.081 64 I HA 0.511 4.681 4.170 -0.000 0.000 0.333 64 I C -0.191 175.907 176.117 -0.033 0.000 1.413 64 I CA -0.395 60.899 61.300 -0.011 0.000 1.110 64 I CB 0.253 38.251 38.000 -0.003 0.000 1.082 64 I HN -0.171 nan 8.210 nan 0.000 0.402 65 L N 0.360 121.552 121.223 -0.052 0.000 2.301 65 L HA 0.595 4.935 4.340 -0.000 0.000 0.264 65 L C -0.278 176.561 176.870 -0.051 0.000 1.016 65 L CA -0.762 54.050 54.840 -0.047 0.000 0.821 65 L CB 2.052 44.086 42.059 -0.042 0.000 1.346 65 L HN -0.113 nan 8.230 nan 0.000 0.429 66 T N 2.630 117.155 114.554 -0.048 0.000 2.770 66 T HA 0.502 4.852 4.350 -0.000 0.000 0.297 66 T C -0.178 174.497 174.700 -0.041 0.000 0.997 66 T CA -0.368 61.705 62.100 -0.046 0.000 0.949 66 T CB 0.298 69.136 68.868 -0.050 0.000 0.941 66 T HN 0.222 nan 8.240 nan 0.000 0.457 67 L N 3.962 125.156 121.223 -0.048 0.000 2.312 67 L HA 0.571 4.910 4.340 -0.000 0.000 0.281 67 L C 0.450 177.269 176.870 -0.084 0.000 1.070 67 L CA -0.526 54.265 54.840 -0.081 0.000 0.805 67 L CB 1.006 43.001 42.059 -0.106 0.000 1.174 67 L HN 0.428 nan 8.230 nan 0.000 0.434 68 K N 2.031 122.354 120.400 -0.128 0.000 2.480 68 K HA 0.487 4.807 4.320 -0.000 0.000 0.258 68 K C -1.713 174.772 176.600 -0.191 0.000 0.990 68 K CA -0.782 55.454 56.287 -0.085 0.000 0.857 68 K CB 2.405 34.883 32.500 -0.038 0.000 1.384 68 K HN 0.226 nan 8.250 nan 0.000 0.446 69 Y N 1.577 121.840 120.300 -0.062 0.000 2.402 69 Y HA 0.193 4.743 4.550 -0.000 0.000 0.332 69 Y C -1.572 174.259 175.900 -0.116 0.000 0.960 69 Y CA -1.847 56.204 58.100 -0.082 0.000 1.228 69 Y CB 1.202 39.619 38.460 -0.073 0.000 1.120 69 Y HN 0.467 nan 8.280 nan 0.000 0.491 70 P HA -0.044 nan 4.420 nan 0.000 0.226 70 P C -0.063 177.126 177.300 -0.185 0.000 1.153 70 P CA 1.274 64.287 63.100 -0.146 0.000 0.777 70 P CB 0.862 32.429 31.700 -0.222 0.000 0.794 71 I N 0.031 120.540 120.570 -0.102 0.000 2.433 71 I HA 0.275 4.445 4.170 -0.000 0.000 0.292 71 I C 0.459 176.533 176.117 -0.071 0.000 1.001 71 I CA -0.715 60.516 61.300 -0.115 0.000 1.119 71 I CB 2.055 39.989 38.000 -0.111 0.000 1.289 71 I HN -0.166 nan 8.210 nan 0.000 0.438 75 I N 2.100 122.660 120.570 -0.016 0.000 2.493 75 I HA 0.460 4.630 4.170 -0.000 0.000 0.298 75 I C 0.436 176.478 176.117 -0.124 0.000 0.998 75 I CA -1.284 59.997 61.300 -0.031 0.000 1.137 75 I CB 1.625 39.624 38.000 -0.002 0.000 1.310 75 I HN -0.243 nan 8.210 nan 0.000 0.445 76 V N 5.381 125.164 119.914 -0.219 0.000 2.521 76 V HA 0.132 4.252 4.120 -0.000 0.000 0.286 76 V C 1.255 177.074 176.094 -0.458 0.000 1.034 76 V CA 0.294 62.291 62.300 -0.504 0.000 1.045 76 V CB 0.801 31.987 31.823 -1.063 0.000 0.974 76 V HN 1.003 nan 8.190 nan 0.000 0.480 77 T N -0.120 114.206 114.554 -0.379 0.000 3.040 77 T HA 0.200 4.549 4.350 -0.000 0.000 0.266 77 T C 0.416 174.960 174.700 -0.260 0.000 1.005 77 T CA -0.266 61.686 62.100 -0.247 0.000 0.906 77 T CB -0.008 68.789 68.868 -0.118 0.000 1.082 77 T HN 0.504 nan 8.240 nan 0.000 0.531 78 N N -0.387 118.079 118.700 -0.390 0.000 2.533 78 N HA 0.210 4.950 4.740 -0.000 0.000 0.289 78 N C -0.754 174.589 175.510 -0.277 0.000 1.103 78 N CA -0.568 52.344 53.050 -0.230 0.000 0.877 78 N CB 1.149 39.564 38.487 -0.120 0.000 1.419 78 N HN 0.216 nan 8.380 nan 0.000 0.517 79 W N 1.842 123.149 121.300 0.012 0.000 2.453 79 W HA 0.040 4.700 4.660 -0.000 0.000 0.289 79 W C 1.589 178.129 176.519 0.034 0.000 1.215 79 W CA 0.202 57.564 57.345 0.029 0.000 1.297 79 W CB 0.341 29.845 29.460 0.073 0.000 1.113 79 W HN 0.489 nan 8.180 nan 0.000 0.551 80 D N 0.322 120.856 120.400 0.223 0.000 2.117 80 D HA -0.174 4.466 4.640 -0.000 0.000 0.197 80 D C 1.375 177.725 176.300 0.083 0.000 0.987 80 D CA 1.560 55.647 54.000 0.145 0.000 0.829 80 D CB -0.509 40.348 40.800 0.095 0.000 0.961 80 D HN 0.148 nan 8.370 nan 0.000 0.460 81 D N -0.221 120.188 120.400 0.014 0.000 2.234 81 D HA -0.064 4.576 4.640 -0.000 0.000 0.205 81 D C 1.947 178.193 176.300 -0.090 0.000 0.962 81 D CA 0.241 54.220 54.000 -0.035 0.000 0.855 81 D CB -0.159 40.601 40.800 -0.067 0.000 0.951 81 D HN 0.106 nan 8.370 nan 0.000 0.500 82 M N 0.782 120.288 119.600 -0.157 0.000 2.175 82 M HA -0.097 4.383 4.480 -0.000 0.000 0.264 82 M C 1.748 177.898 176.300 -0.251 0.000 1.063 82 M CA 1.440 56.507 55.300 -0.388 0.000 1.119 82 M CB -0.048 32.220 32.600 -0.553 0.000 1.377 82 M HN -0.123 nan 8.290 nan 0.000 0.415 83 E N -0.578 119.712 120.200 0.150 0.000 2.110 83 E HA -0.203 4.147 4.350 -0.000 0.000 0.193 83 E C 1.764 178.641 176.600 0.460 0.000 0.988 83 E CA 0.941 57.632 56.400 0.486 0.000 0.804 83 E CB 0.115 30.060 29.700 0.408 0.000 0.745 83 E HN 0.373 nan 8.360 nan 0.000 0.458 84 K N 0.472 121.007 120.400 0.225 0.000 2.097 84 K HA -0.112 4.208 4.320 -0.000 0.000 0.205 84 K C 2.081 178.808 176.600 0.211 0.000 1.050 84 K CA 0.589 57.001 56.287 0.208 0.000 0.938 84 K CB -0.228 32.318 32.500 0.076 0.000 0.718 84 K HN 0.207 nan 8.250 nan 0.000 0.442 85 I N 0.091 120.703 120.570 0.070 0.000 2.127 85 I HA -0.289 3.881 4.170 -0.000 0.000 0.241 85 I C 2.310 178.542 176.117 0.193 0.000 1.075 85 I CA 1.328 62.679 61.300 0.085 0.000 1.334 85 I CB -1.124 36.786 38.000 -0.151 0.000 1.040 85 I HN 0.203 nan 8.210 nan 0.000 0.405 86 W N 0.717 122.061 121.300 0.073 0.000 2.358 86 W HA -0.209 4.451 4.660 0.000 0.000 0.303 86 W C 2.789 179.122 176.519 -0.310 0.000 1.208 86 W CA 1.291 58.476 57.345 -0.267 0.000 1.274 86 W CB -1.558 27.725 29.460 -0.295 0.000 1.138 86 W HN 0.359 nan 8.180 nan 0.000 0.515 87 H N -0.863 118.408 119.070 0.336 0.000 2.353 87 H HA -0.189 4.367 4.556 0.000 0.000 0.300 87 H C 2.120 177.667 175.328 0.365 0.000 1.090 87 H CA 2.304 58.667 56.048 0.524 0.000 1.327 87 H CB -0.369 29.758 29.762 0.608 0.000 1.383 87 H HN 0.208 nan 8.280 nan 0.000 0.508 88 H N 0.071 119.298 119.070 0.263 0.000 2.321 88 H HA -0.080 4.476 4.556 0.000 0.000 0.300 88 H C 2.066 177.338 175.328 -0.094 0.000 1.087 88 H CA 2.473 58.562 56.048 0.069 0.000 1.319 88 H CB -0.108 29.620 29.762 -0.056 0.000 1.379 88 H HN 0.226 nan 8.280 nan 0.000 0.501 89 T N 0.159 114.691 114.554 -0.037 0.000 2.635 89 T HA -0.206 4.144 4.350 -0.000 0.000 0.267 89 T C 1.806 176.336 174.700 -0.284 0.000 1.040 89 T CA 1.941 63.956 62.100 -0.142 0.000 1.156 89 T CB -0.619 68.174 68.868 -0.126 0.000 0.863 89 T HN 0.292 nan 8.240 nan 0.000 0.430 90 F N -0.522 119.266 119.950 -0.269 0.000 2.113 90 F HA -0.004 4.523 4.527 -0.000 0.000 0.297 90 F C 2.240 177.720 175.800 -0.534 0.000 1.103 90 F CA 0.912 58.614 58.000 -0.497 0.000 1.248 90 F CB -0.367 38.176 39.000 -0.763 0.000 0.999 90 F HN 0.174 nan 8.300 nan 0.000 0.475 91 Y N -0.594 119.650 120.300 -0.094 0.000 2.347 91 Y HA -0.010 4.540 4.550 0.000 0.000 0.294 91 Y C 1.859 177.665 175.900 -0.156 0.000 1.117 91 Y CA 0.960 58.981 58.100 -0.131 0.000 1.184 91 Y CB -0.472 37.861 38.460 -0.211 0.000 1.047 91 Y HN -0.018 nan 8.280 nan 0.000 0.546 92 N N -0.855 117.744 118.700 -0.167 0.000 2.387 92 N HA -0.073 4.667 4.740 -0.000 0.000 0.176 92 N C 1.489 176.792 175.510 -0.344 0.000 1.022 92 N CA 0.797 53.660 53.050 -0.312 0.000 0.883 92 N CB 0.201 38.310 38.487 -0.629 0.000 1.019 92 N HN 0.160 nan 8.380 nan 0.000 0.435 93 E N 0.774 120.725 120.200 -0.415 0.000 2.038 93 E HA 0.102 4.452 4.350 -0.000 0.000 0.190 93 E C 1.865 178.402 176.600 -0.105 0.000 0.967 93 E CA 0.652 56.901 56.400 -0.253 0.000 0.816 93 E CB -0.138 29.420 29.700 -0.237 0.000 0.784 93 E HN 0.297 nan 8.360 nan 0.000 0.456 94 L N 0.167 121.328 121.223 -0.102 0.000 2.375 94 L HA 0.163 4.503 4.340 -0.000 0.000 0.215 94 L C 0.323 177.223 176.870 0.050 0.000 1.108 94 L CA 0.064 54.892 54.840 -0.020 0.000 0.830 94 L CB -0.131 41.814 42.059 -0.190 0.000 0.959 94 L HN 0.045 nan 8.230 nan 0.000 0.457 95 R N 0.548 121.034 120.500 -0.023 0.000 3.261 95 R HA -0.118 4.222 4.340 -0.000 0.000 0.257 95 R C -0.651 175.658 176.300 0.014 0.000 1.014 95 R CA 0.593 56.699 56.100 0.008 0.000 0.681 95 R CB -2.216 28.107 30.300 0.037 0.000 1.155 95 R HN 0.359 nan 8.270 nan 0.000 0.424 96 V N -3.824 116.040 119.914 -0.084 0.000 3.155 96 V HA 0.959 5.079 4.120 -0.000 0.000 0.313 96 V C -0.005 175.982 176.094 -0.177 0.000 1.162 96 V CA -0.626 61.636 62.300 -0.064 0.000 1.048 96 V CB 2.397 34.105 31.823 -0.191 0.000 1.092 96 V HN 0.261 nan 8.190 nan 0.000 0.447 97 A N 1.636 124.431 122.820 -0.042 0.000 2.253 97 A HA 0.761 5.081 4.320 -0.000 0.000 0.316 97 A C -1.359 176.122 177.584 -0.171 0.000 1.327 97 A CA -1.644 50.330 52.037 -0.105 0.000 0.917 97 A CB 0.665 19.677 19.000 0.020 0.000 1.162 97 A HN 0.771 nan 8.150 nan 0.000 0.535 98 P HA -0.219 nan 4.420 nan 0.000 0.219 98 P C 0.965 178.067 177.300 -0.330 0.000 1.146 98 P CA 1.329 63.999 63.100 -0.716 0.000 0.808 98 P CB 0.208 31.051 31.700 -1.429 0.000 0.779 99 E N 0.092 120.184 120.200 -0.180 0.000 2.472 99 E HA -0.148 4.202 4.350 -0.000 0.000 0.200 99 E C 0.917 177.435 176.600 -0.137 0.000 1.046 99 E CA 0.927 57.258 56.400 -0.114 0.000 0.871 99 E CB -0.512 29.160 29.700 -0.046 0.000 0.806 99 E HN 0.250 nan 8.360 nan 0.000 0.533 100 E N 0.565 120.660 120.200 -0.175 0.000 2.498 100 E HA 0.142 4.492 4.350 -0.000 0.000 0.203 100 E C -0.179 176.095 176.600 -0.543 0.000 1.013 100 E CA 0.032 56.229 56.400 -0.338 0.000 0.927 100 E CB 0.286 29.737 29.700 -0.414 0.000 1.012 100 E HN 0.406 nan 8.360 nan 0.000 0.482 101 H N -0.164 118.785 119.070 -0.201 0.000 2.806 101 H HA 0.341 4.897 4.556 -0.000 0.000 0.367 101 H C -2.484 172.667 175.328 -0.295 0.000 1.136 101 H CA -2.115 53.807 56.048 -0.209 0.000 1.178 101 H CB 2.060 31.724 29.762 -0.164 0.000 1.718 101 H HN -0.207 nan 8.280 nan 0.000 0.540 102 P HA 0.003 nan 4.420 nan 0.000 0.268 102 P C -0.539 176.576 177.300 -0.307 0.000 1.204 102 P CA -0.074 62.656 63.100 -0.617 0.000 0.768 102 P CB 0.733 31.632 31.700 -1.335 0.000 0.842 103 V N 5.087 124.925 119.914 -0.127 0.000 2.444 103 V HA 0.314 4.434 4.120 -0.000 0.000 0.294 103 V C 0.078 176.370 176.094 0.330 0.000 1.022 103 V CA -0.682 61.661 62.300 0.072 0.000 0.850 103 V CB 1.553 33.365 31.823 -0.018 0.000 0.992 103 V HN 0.430 nan 8.190 nan 0.000 0.426 104 L N 6.199 127.641 121.223 0.365 0.000 2.312 104 L HA 0.671 5.011 4.340 -0.000 0.000 0.281 104 L C -0.959 175.992 176.870 0.134 0.000 1.070 104 L CA -0.120 54.910 54.840 0.316 0.000 0.805 104 L CB 1.047 43.198 42.059 0.152 0.000 1.174 104 L HN 0.550 nan 8.230 nan 0.000 0.434 105 L N 3.337 124.639 121.223 0.132 0.000 2.341 105 L HA 0.647 4.987 4.340 -0.000 0.000 0.267 105 L C -0.111 176.829 176.870 0.116 0.000 1.009 105 L CA -0.645 54.252 54.840 0.094 0.000 0.819 105 L CB 2.324 44.420 42.059 0.062 0.000 1.323 105 L HN 0.636 nan 8.230 nan 0.000 0.425 106 T N -1.854 112.772 114.554 0.121 0.000 2.940 106 T HA 0.738 5.088 4.350 -0.000 0.000 0.288 106 T C -0.665 174.104 174.700 0.114 0.000 1.033 106 T CA -0.730 61.428 62.100 0.096 0.000 1.033 106 T CB 2.126 71.035 68.868 0.069 0.000 1.079 106 T HN 0.755 nan 8.240 nan 0.000 0.496 107 E N 0.613 120.861 120.200 0.080 0.000 2.445 107 E HA 0.687 5.037 4.350 -0.000 0.000 0.273 107 E C -0.880 175.736 176.600 0.028 0.000 0.961 107 E CA -1.710 54.738 56.400 0.081 0.000 0.807 107 E CB 1.609 31.366 29.700 0.096 0.000 1.362 107 E HN 0.840 nan 8.360 nan 0.000 0.453 108 A N 1.052 123.883 122.820 0.017 0.000 2.322 108 A HA 0.490 4.810 4.320 -0.000 0.000 0.269 108 A C -2.301 175.207 177.584 -0.127 0.000 1.094 108 A CA -1.472 50.530 52.037 -0.059 0.000 0.807 108 A CB -0.337 18.660 19.000 -0.005 0.000 1.047 108 A HN 0.439 nan 8.150 nan 0.000 0.487 109 P HA 0.129 nan 4.420 nan 0.000 0.263 109 P C 0.191 177.376 177.300 -0.192 0.000 1.175 109 P CA 0.516 63.443 63.100 -0.287 0.000 0.761 109 P CB 0.091 31.474 31.700 -0.528 0.000 0.794 110 L N -1.829 119.348 121.223 -0.077 0.000 4.429 110 L HA -0.286 4.054 4.340 -0.000 0.000 0.422 110 L C 0.665 177.548 176.870 0.023 0.000 1.149 110 L CA -0.042 54.791 54.840 -0.012 0.000 0.972 110 L CB -1.948 40.108 42.059 -0.005 0.000 2.059 110 L HN 0.512 nan 8.230 nan 0.000 0.870 111 N N 1.813 120.532 118.700 0.030 0.000 2.293 111 N HA 0.102 4.842 4.740 -0.000 0.000 0.253 111 N C -2.066 173.502 175.510 0.098 0.000 1.248 111 N CA -0.591 52.505 53.050 0.075 0.000 0.845 111 N CB 0.556 39.101 38.487 0.096 0.000 1.073 111 N HN -0.015 nan 8.380 nan 0.000 0.464 112 P HA 0.015 nan 4.420 nan 0.000 0.268 112 P C 0.529 177.912 177.300 0.138 0.000 1.205 112 P CA -0.118 63.049 63.100 0.111 0.000 0.771 112 P CB 0.567 32.339 31.700 0.119 0.000 0.858 113 K N 3.128 123.590 120.400 0.104 0.000 2.089 113 K HA -0.261 4.059 4.320 -0.000 0.000 0.210 113 K C 1.674 178.389 176.600 0.191 0.000 1.048 113 K CA 2.045 58.405 56.287 0.122 0.000 0.926 113 K CB -0.538 31.952 32.500 -0.017 0.000 0.714 113 K HN 0.489 nan 8.250 nan 0.000 0.448 114 A N 0.768 123.673 122.820 0.142 0.000 2.015 114 A HA -0.128 4.192 4.320 -0.000 0.000 0.219 114 A C 1.641 179.311 177.584 0.143 0.000 1.163 114 A CA 1.625 53.741 52.037 0.131 0.000 0.646 114 A CB -0.510 18.550 19.000 0.101 0.000 0.806 114 A HN 0.424 nan 8.150 nan 0.000 0.448 115 N N 0.018 118.861 118.700 0.238 0.000 2.188 115 N HA -0.107 4.633 4.740 -0.000 0.000 0.184 115 N C 1.815 177.503 175.510 0.297 0.000 1.018 115 N CA 1.361 54.650 53.050 0.399 0.000 0.858 115 N CB -0.295 38.467 38.487 0.458 0.000 0.989 115 N HN 0.518 nan 8.380 nan 0.000 0.426 116 R N 0.811 121.448 120.500 0.229 0.000 2.081 116 R HA -0.067 4.273 4.340 -0.000 0.000 0.235 116 R C 1.752 178.106 176.300 0.090 0.000 1.131 116 R CA 1.137 57.340 56.100 0.172 0.000 0.960 116 R CB -0.332 30.070 30.300 0.170 0.000 0.856 116 R HN 0.455 nan 8.270 nan 0.000 0.436 117 E N 0.772 121.018 120.200 0.078 0.000 2.072 117 E HA -0.198 4.152 4.350 -0.000 0.000 0.191 117 E C 1.965 178.551 176.600 -0.024 0.000 0.985 117 E CA 1.003 57.415 56.400 0.020 0.000 0.801 117 E CB 0.025 29.756 29.700 0.051 0.000 0.750 117 E HN 0.045 nan 8.360 nan 0.000 0.452 118 K N 1.389 121.699 120.400 -0.149 0.000 2.057 118 K HA -0.154 4.166 4.320 -0.000 0.000 0.207 118 K C 2.083 178.518 176.600 -0.275 0.000 1.049 118 K CA 1.328 57.364 56.287 -0.418 0.000 0.931 118 K CB -0.261 31.582 32.500 -1.094 0.000 0.714 118 K HN 0.089 nan 8.250 nan 0.000 0.440 119 M N -0.150 119.408 119.600 -0.070 0.000 2.108 119 M HA -0.206 4.274 4.480 -0.000 0.000 0.261 119 M C 1.434 177.766 176.300 0.053 0.000 1.066 119 M CA 2.196 57.621 55.300 0.208 0.000 1.107 119 M CB -0.383 32.443 32.600 0.378 0.000 1.356 119 M HN 0.141 nan 8.290 nan 0.000 0.406 120 T N 0.208 114.789 114.554 0.045 0.000 2.737 120 T HA -0.216 4.134 4.350 -0.000 0.000 0.265 120 T C 1.692 176.421 174.700 0.048 0.000 1.038 120 T CA 1.772 63.910 62.100 0.063 0.000 1.144 120 T CB -0.342 68.628 68.868 0.169 0.000 0.866 120 T HN 0.587 nan 8.240 nan 0.000 0.434 121 Q N 0.425 120.279 119.800 0.091 0.000 2.061 121 Q HA -0.102 4.238 4.340 -0.000 0.000 0.204 121 Q C 2.316 178.314 176.000 -0.003 0.000 0.984 121 Q CA 1.471 57.326 55.803 0.087 0.000 0.846 121 Q CB -0.328 28.476 28.738 0.111 0.000 0.902 121 Q HN 0.521 nan 8.270 nan 0.000 0.421 122 I N 0.313 120.898 120.570 0.026 0.000 2.226 122 I HA -0.325 3.845 4.170 -0.000 0.000 0.245 122 I C 2.460 178.625 176.117 0.080 0.000 1.100 122 I CA 0.857 62.217 61.300 0.099 0.000 1.374 122 I CB -0.262 37.931 38.000 0.323 0.000 1.057 122 I HN 0.365 nan 8.210 nan 0.000 0.413 123 M N -0.139 119.444 119.600 -0.029 0.000 2.065 123 M HA -0.230 4.250 4.480 -0.000 0.000 0.259 123 M C 2.447 178.598 176.300 -0.249 0.000 1.071 123 M CA 2.188 57.398 55.300 -0.150 0.000 1.109 123 M CB -1.246 31.081 32.600 -0.455 0.000 1.313 123 M HN 0.140 nan 8.290 nan 0.000 0.408 124 F N 0.394 120.189 119.950 -0.259 0.000 2.206 124 F HA -0.089 4.438 4.527 -0.000 0.000 0.298 124 F C 2.465 178.119 175.800 -0.243 0.000 1.090 124 F CA 1.083 58.864 58.000 -0.365 0.000 1.323 124 F CB -0.487 37.965 39.000 -0.913 0.000 1.028 124 F HN 0.294 nan 8.300 nan 0.000 0.492 125 E N -0.952 119.228 120.200 -0.034 0.000 2.102 125 E HA -0.052 4.298 4.350 -0.000 0.000 0.190 125 E C 2.043 178.612 176.600 -0.051 0.000 0.971 125 E CA 1.436 57.837 56.400 0.002 0.000 0.821 125 E CB -0.234 29.491 29.700 0.041 0.000 0.777 125 E HN 0.248 nan 8.360 nan 0.000 0.460 126 T N 0.476 114.954 114.554 -0.127 0.000 2.809 126 T HA -0.006 4.344 4.350 -0.000 0.000 0.260 126 T C 1.349 175.795 174.700 -0.423 0.000 1.039 126 T CA 0.871 62.779 62.100 -0.321 0.000 1.141 126 T CB -0.151 68.411 68.868 -0.511 0.000 0.869 126 T HN 0.060 nan 8.240 nan 0.000 0.437 127 F N 1.039 121.009 119.950 0.034 0.000 2.749 127 F HA 0.367 4.894 4.527 -0.000 0.000 0.300 127 F C 1.218 176.958 175.800 -0.101 0.000 1.103 127 F CA -0.438 57.548 58.000 -0.024 0.000 1.342 127 F CB -0.278 38.678 39.000 -0.073 0.000 1.098 127 F HN 0.124 nan 8.300 nan 0.000 0.586 128 N N 1.925 120.641 118.700 0.027 0.000 2.727 128 N HA -0.177 4.563 4.740 -0.000 0.000 0.249 128 N C -0.220 175.271 175.510 -0.033 0.000 1.048 128 N CA 0.353 53.414 53.050 0.020 0.000 0.714 128 N CB -0.634 37.870 38.487 0.028 0.000 0.959 128 N HN 0.329 nan 8.380 nan 0.000 0.544 129 T N -1.556 112.912 114.554 -0.143 0.000 2.940 129 T HA 0.172 4.522 4.350 -0.000 0.000 0.309 129 T C -1.009 173.639 174.700 -0.086 0.000 1.056 129 T CA -0.937 61.028 62.100 -0.226 0.000 1.137 129 T CB 1.411 70.033 68.868 -0.410 0.000 0.976 129 T HN 0.091 nan 8.240 nan 0.000 0.547 130 P HA 0.196 nan 4.420 nan 0.000 0.225 130 P C 0.179 177.539 177.300 0.099 0.000 1.156 130 P CA 0.572 63.682 63.100 0.016 0.000 0.787 130 P CB 0.102 31.751 31.700 -0.085 0.000 0.802 131 A N -0.717 122.079 122.820 -0.039 0.000 2.599 131 A HA 0.708 5.028 4.320 -0.000 0.000 0.294 131 A C -1.025 176.499 177.584 -0.100 0.000 1.055 131 A CA -0.582 51.473 52.037 0.029 0.000 0.683 131 A CB 0.942 19.831 19.000 -0.186 0.000 1.278 131 A HN 0.072 nan 8.150 nan 0.000 0.412 132 M N 0.119 119.843 119.600 0.208 0.000 2.721 132 M HA 0.904 5.384 4.480 -0.000 0.000 0.271 132 M C -1.248 175.430 176.300 0.630 0.000 1.259 132 M CA -0.620 54.855 55.300 0.292 0.000 0.835 132 M CB 1.357 33.859 32.600 -0.164 0.000 1.689 132 M HN 1.201 nan 8.290 nan 0.000 0.470 133 Y N -0.325 120.198 120.300 0.372 0.000 2.581 133 Y HA 0.816 5.367 4.550 0.000 0.000 0.337 133 Y C -2.124 173.863 175.900 0.146 0.000 1.108 133 Y CA -0.932 57.310 58.100 0.238 0.000 1.033 133 Y CB 2.080 40.626 38.460 0.144 0.000 1.318 133 Y HN 0.767 nan 8.280 nan 0.000 0.459 134 V N 4.066 123.798 119.914 -0.303 0.000 2.540 134 V HA 0.928 5.048 4.120 -0.000 0.000 0.302 134 V C -0.617 175.395 176.094 -0.138 0.000 1.035 134 V CA -0.364 61.872 62.300 -0.107 0.000 0.873 134 V CB 1.194 32.978 31.823 -0.065 0.000 0.992 134 V HN 0.899 nan 8.190 nan 0.000 0.428 135 A N 4.766 127.642 122.820 0.092 0.000 2.435 135 A HA 0.865 5.185 4.320 -0.000 0.000 0.304 135 A C -0.755 176.862 177.584 0.054 0.000 1.064 135 A CA -0.703 51.419 52.037 0.141 0.000 0.727 135 A CB 1.109 20.253 19.000 0.241 0.000 1.284 135 A HN 0.772 nan 8.150 nan 0.000 0.415 136 I N 2.281 122.862 120.570 0.018 0.000 2.471 136 I HA 0.000 4.170 4.170 -0.000 0.000 0.286 136 I C 1.479 177.559 176.117 -0.062 0.000 1.079 136 I CA 0.048 61.332 61.300 -0.028 0.000 1.398 136 I CB 1.062 39.035 38.000 -0.046 0.000 1.403 136 I HN 0.915 nan 8.210 nan 0.000 0.530 137 Q N 4.702 124.475 119.800 -0.045 0.000 2.045 137 Q HA -0.271 4.069 4.340 -0.000 0.000 0.206 137 Q C 2.291 178.247 176.000 -0.073 0.000 0.991 137 Q CA 2.381 58.161 55.803 -0.038 0.000 0.851 137 Q CB -0.200 28.534 28.738 -0.007 0.000 0.911 137 Q HN 0.915 nan 8.270 nan 0.000 0.418 138 A N 0.127 122.895 122.820 -0.088 0.000 1.940 138 A HA -0.161 4.159 4.320 -0.000 0.000 0.219 138 A C 2.331 179.811 177.584 -0.172 0.000 1.176 138 A CA 1.574 53.551 52.037 -0.099 0.000 0.631 138 A CB -0.709 18.237 19.000 -0.090 0.000 0.814 138 A HN 0.241 nan 8.150 nan 0.000 0.446 139 V N 0.146 119.915 119.914 -0.242 0.000 2.427 139 V HA -0.234 3.886 4.120 -0.000 0.000 0.248 139 V C 2.497 178.201 176.094 -0.649 0.000 1.051 139 V CA 1.777 63.798 62.300 -0.464 0.000 1.048 139 V CB -0.800 30.728 31.823 -0.491 0.000 0.666 139 V HN 0.568 nan 8.190 nan 0.000 0.456 140 L N -0.202 120.788 121.223 -0.388 0.000 2.131 140 L HA -0.136 4.204 4.340 -0.000 0.000 0.210 140 L C 2.599 179.390 176.870 -0.132 0.000 1.092 140 L CA 1.456 56.149 54.840 -0.246 0.000 0.759 140 L CB -0.635 41.350 42.059 -0.123 0.000 0.903 140 L HN 0.303 nan 8.230 nan 0.000 0.435 141 S N 0.131 115.767 115.700 -0.107 0.000 2.368 141 S HA -0.156 4.314 4.470 -0.000 0.000 0.224 141 S C 1.869 176.446 174.600 -0.038 0.000 1.029 141 S CA 1.041 59.217 58.200 -0.040 0.000 0.988 141 S CB -0.285 62.901 63.200 -0.023 0.000 0.838 141 S HN 0.237 nan 8.310 nan 0.000 0.462 142 L N 1.160 122.322 121.223 -0.102 0.000 2.012 142 L HA -0.130 4.210 4.340 -0.000 0.000 0.210 142 L C 1.921 178.828 176.870 0.061 0.000 1.073 142 L CA 1.782 56.592 54.840 -0.050 0.000 0.748 142 L CB -0.785 41.213 42.059 -0.102 0.000 0.891 142 L HN 0.421 nan 8.230 nan 0.000 0.431 143 Y N -0.895 119.362 120.300 -0.072 0.000 2.165 143 Y HA -0.287 4.263 4.550 0.000 0.000 0.286 143 Y C 2.474 178.336 175.900 -0.064 0.000 1.155 143 Y CA 0.357 58.406 58.100 -0.086 0.000 1.164 143 Y CB -0.470 37.921 38.460 -0.116 0.000 0.978 143 Y HN 0.376 nan 8.280 nan 0.000 0.513 144 A N -0.175 122.711 122.820 0.109 0.000 2.121 144 A HA -0.166 4.154 4.320 -0.000 0.000 0.218 144 A C 2.118 179.732 177.584 0.050 0.000 1.154 144 A CA 1.621 53.694 52.037 0.061 0.000 0.679 144 A CB -0.701 18.332 19.000 0.054 0.000 0.795 144 A HN 0.446 nan 8.150 nan 0.000 0.458 145 S N -1.644 114.086 115.700 0.049 0.000 2.605 145 S HA 0.402 4.872 4.470 -0.000 0.000 0.217 145 S C 1.109 175.729 174.600 0.033 0.000 0.958 145 S CA 0.830 59.053 58.200 0.038 0.000 0.919 145 S CB -0.495 62.724 63.200 0.032 0.000 0.780 145 S HN 1.907 nan 8.310 nan 0.000 0.507 146 G N 1.191 110.012 108.800 0.035 0.000 2.248 146 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.263 146 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.263 146 G C -0.171 174.736 174.900 0.013 0.000 1.082 146 G CA -0.144 44.964 45.100 0.013 0.000 0.863 146 G HN 0.652 nan 8.290 nan 0.000 0.495 147 R N -1.643 118.878 120.500 0.035 0.000 2.774 147 R HA 0.717 5.057 4.340 -0.000 0.000 0.272 147 R C 1.085 177.416 176.300 0.053 0.000 1.000 147 R CA -0.252 55.865 56.100 0.027 0.000 0.906 147 R CB 1.312 31.630 30.300 0.030 0.000 1.227 147 R HN 0.352 nan 8.270 nan 0.000 0.468 148 T N -3.598 110.960 114.554 0.007 0.000 2.959 148 T HA 0.166 4.516 4.350 -0.000 0.000 0.254 148 T C 0.373 175.052 174.700 -0.034 0.000 1.003 148 T CA 0.130 62.232 62.100 0.003 0.000 0.950 148 T CB 0.570 69.389 68.868 -0.081 0.000 1.090 148 T HN 0.376 nan 8.240 nan 0.000 0.503 149 T N 1.171 115.707 114.554 -0.030 0.000 2.848 149 T HA 0.741 5.091 4.350 -0.000 0.000 0.285 149 T C -0.161 174.554 174.700 0.026 0.000 0.995 149 T CA -0.150 61.947 62.100 -0.006 0.000 0.970 149 T CB 1.536 70.400 68.868 -0.006 0.000 0.976 149 T HN 0.750 nan 8.240 nan 0.000 0.441 150 G N 1.582 110.401 108.800 0.031 0.000 2.315 150 G HA2 0.443 4.403 3.960 -0.000 0.000 0.294 150 G HA3 0.443 4.403 3.960 -0.000 0.000 0.294 150 G C -2.134 172.765 174.900 -0.001 0.000 1.300 150 G CA -0.824 44.289 45.100 0.021 0.000 0.843 150 G HN 0.834 nan 8.290 nan 0.000 0.527 151 I N 0.474 121.037 120.570 -0.011 0.000 2.433 151 I HA 0.681 4.851 4.170 -0.000 0.000 0.292 151 I C -0.674 175.431 176.117 -0.019 0.000 1.001 151 I CA -1.084 60.197 61.300 -0.031 0.000 1.119 151 I CB 1.690 39.654 38.000 -0.060 0.000 1.289 151 I HN 0.332 nan 8.210 nan 0.000 0.438 152 V N 8.270 128.169 119.914 -0.026 0.000 2.427 152 V HA 0.390 4.510 4.120 -0.000 0.000 0.286 152 V C 0.128 176.220 176.094 -0.005 0.000 1.034 152 V CA -0.571 61.719 62.300 -0.016 0.000 0.893 152 V CB 1.540 33.344 31.823 -0.032 0.000 0.982 152 V HN 0.642 nan 8.190 nan 0.000 0.452 153 M N 5.073 124.676 119.600 0.006 0.000 2.036 153 M HA 0.433 4.913 4.480 -0.000 0.000 0.337 153 M C -1.113 175.194 176.300 0.011 0.000 1.012 153 M CA -0.535 54.770 55.300 0.008 0.000 0.962 153 M CB 0.588 33.194 32.600 0.010 0.000 1.423 153 M HN 0.701 nan 8.290 nan 0.000 0.405 154 D N 2.679 123.093 120.400 0.023 0.000 2.303 154 D HA 0.388 5.028 4.640 -0.000 0.000 0.236 154 D C -1.469 174.841 176.300 0.017 0.000 1.068 154 D CA 0.308 54.325 54.000 0.028 0.000 0.830 154 D CB 1.202 42.032 40.800 0.051 0.000 1.109 154 D HN 0.509 nan 8.370 nan 0.000 0.496 155 S N 2.384 118.083 115.700 -0.001 0.000 2.707 155 S HA 0.756 5.226 4.470 -0.000 0.000 0.303 155 S C 0.065 174.654 174.600 -0.018 0.000 1.132 155 S CA -0.417 57.771 58.200 -0.021 0.000 1.046 155 S CB 0.847 64.031 63.200 -0.027 0.000 1.004 155 S HN 0.526 nan 8.310 nan 0.000 0.483 156 G N 2.621 111.406 108.800 -0.023 0.000 3.247 156 G HA2 0.275 4.235 3.960 -0.000 0.000 0.163 156 G HA3 0.275 4.235 3.960 -0.000 0.000 0.163 156 G C 0.104 174.982 174.900 -0.037 0.000 1.206 156 G CA -0.116 44.969 45.100 -0.026 0.000 0.918 156 G HN 0.605 nan 8.290 nan 0.000 0.625 157 D N -1.393 118.981 120.400 -0.044 0.000 2.271 157 D HA 0.149 4.789 4.640 -0.000 0.000 0.206 157 D C 2.060 178.307 176.300 -0.088 0.000 0.967 157 D CA 1.455 55.419 54.000 -0.060 0.000 0.867 157 D CB 0.109 40.873 40.800 -0.058 0.000 0.960 157 D HN 0.369 nan 8.370 nan 0.000 0.509 158 G N -0.735 108.010 108.800 -0.091 0.000 2.815 158 G HA2 0.321 4.281 3.960 -0.000 0.000 0.215 158 G HA3 0.321 4.281 3.960 -0.000 0.000 0.215 158 G C -0.227 174.610 174.900 -0.104 0.000 1.054 158 G CA 0.113 45.145 45.100 -0.113 0.000 0.832 158 G HN 0.185 nan 8.290 nan 0.000 0.557 159 V N 0.202 120.059 119.914 -0.096 0.000 3.087 159 V HA 0.737 4.857 4.120 -0.000 0.000 0.306 159 V C -1.413 174.577 176.094 -0.173 0.000 1.187 159 V CA -0.536 61.674 62.300 -0.151 0.000 0.999 159 V CB 2.367 34.105 31.823 -0.142 0.000 1.049 159 V HN 0.101 nan 8.190 nan 0.000 0.431 160 S N 2.813 118.352 115.700 -0.268 0.000 2.532 160 S HA 0.828 5.298 4.470 -0.000 0.000 0.301 160 S C -1.404 172.955 174.600 -0.402 0.000 1.083 160 S CA -0.439 57.627 58.200 -0.223 0.000 1.025 160 S CB 1.511 64.612 63.200 -0.165 0.000 1.056 160 S HN 0.878 nan 8.310 nan 0.000 0.494 161 H N 0.180 119.220 119.070 -0.051 0.000 2.894 161 H HA 0.512 5.068 4.556 0.000 0.000 0.367 161 H C -0.579 174.717 175.328 -0.053 0.000 1.144 161 H CA -0.695 55.322 56.048 -0.050 0.000 1.180 161 H CB 1.705 31.441 29.762 -0.043 0.000 1.758 161 H HN 0.607 nan 8.280 nan 0.000 0.541 162 T N 0.296 114.897 114.554 0.078 0.000 2.770 162 T HA 0.566 4.916 4.350 -0.000 0.000 0.283 162 T C -0.730 173.971 174.700 0.001 0.000 0.988 162 T CA -0.812 61.297 62.100 0.015 0.000 0.957 162 T CB 0.559 69.413 68.868 -0.022 0.000 0.930 162 T HN 0.254 nan 8.240 nan 0.000 0.443 163 V N 5.118 125.018 119.914 -0.022 0.000 2.340 163 V HA 0.395 4.515 4.120 -0.000 0.000 0.277 163 V C -2.609 173.446 176.094 -0.065 0.000 1.017 163 V CA -2.112 60.155 62.300 -0.054 0.000 0.820 163 V CB 1.145 32.929 31.823 -0.065 0.000 1.028 163 V HN 0.742 nan 8.190 nan 0.000 0.436 164 P HA 0.442 nan 4.420 nan 0.000 0.276 164 P C -0.626 176.650 177.300 -0.039 0.000 1.235 164 P CA 0.113 63.173 63.100 -0.067 0.000 0.772 164 P CB 0.814 32.456 31.700 -0.096 0.000 0.871 165 I N 3.295 123.864 120.570 -0.002 0.000 2.608 165 I HA 0.442 4.612 4.170 -0.000 0.000 0.295 165 I C -0.890 175.299 176.117 0.119 0.000 1.049 165 I CA -0.966 60.350 61.300 0.027 0.000 1.063 165 I CB 2.055 40.030 38.000 -0.042 0.000 1.248 165 I HN 0.306 nan 8.210 nan 0.000 0.424 166 Y N 4.631 124.939 120.300 0.013 0.000 2.331 166 Y HA 0.280 4.830 4.550 0.000 0.000 0.326 166 Y C 0.166 176.105 175.900 0.064 0.000 1.020 166 Y CA -0.534 57.587 58.100 0.035 0.000 1.136 166 Y CB 1.174 39.659 38.460 0.042 0.000 1.157 166 Y HN 0.732 nan 8.280 nan 0.000 0.444 167 E N 4.191 124.065 120.200 -0.543 0.000 2.539 167 E HA -0.288 4.062 4.350 -0.000 0.000 0.253 167 E C 0.930 177.440 176.600 -0.150 0.000 1.145 167 E CA 1.111 57.264 56.400 -0.411 0.000 0.738 167 E CB -1.340 28.026 29.700 -0.557 0.000 1.308 167 E HN 1.270 nan 8.360 nan 0.000 0.409 168 G N -1.394 107.312 108.800 -0.156 0.000 2.201 168 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.212 168 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.212 168 G C -0.302 174.207 174.900 -0.651 0.000 0.994 168 G CA 0.092 45.022 45.100 -0.282 0.000 0.644 168 G HN 0.235 nan 8.290 nan 0.000 0.508 169 Y N 0.748 121.056 120.300 0.013 0.000 2.462 169 Y HA 0.723 5.273 4.550 -0.000 0.000 0.346 169 Y C 0.647 176.540 175.900 -0.012 0.000 0.976 169 Y CA -0.517 57.572 58.100 -0.018 0.000 1.044 169 Y CB 1.877 40.296 38.460 -0.068 0.000 1.230 169 Y HN 0.447 nan 8.280 nan 0.000 0.455 170 A N 2.961 125.830 122.820 0.082 0.000 2.466 170 A HA 0.413 4.733 4.320 -0.000 0.000 0.238 170 A C -0.589 177.020 177.584 0.043 0.000 1.074 170 A CA -0.207 51.843 52.037 0.022 0.000 0.774 170 A CB 0.013 19.006 19.000 -0.012 0.000 1.015 170 A HN 0.797 nan 8.150 nan 0.000 0.498 171 L N 3.426 124.624 121.223 -0.041 0.000 2.314 171 L HA 0.271 4.611 4.340 -0.000 0.000 0.275 171 L C -1.472 175.218 176.870 -0.300 0.000 1.068 171 L CA -1.599 53.157 54.840 -0.140 0.000 0.894 171 L CB 1.420 43.342 42.059 -0.228 0.000 1.275 171 L HN 0.572 nan 8.230 nan 0.000 0.432 172 P HA -0.196 nan 4.420 nan 0.000 0.219 172 P C 1.193 178.432 177.300 -0.101 0.000 1.146 172 P CA 1.395 64.460 63.100 -0.059 0.000 0.808 172 P CB -0.124 31.603 31.700 0.045 0.000 0.779 173 H N -0.895 118.174 119.070 -0.002 0.000 2.502 173 H HA 0.284 4.840 4.556 -0.000 0.000 0.283 173 H C 1.282 176.599 175.328 -0.018 0.000 1.015 173 H CA 1.131 57.173 56.048 -0.009 0.000 1.298 173 H CB -0.612 29.142 29.762 -0.014 0.000 1.411 173 H HN 0.078 nan 8.280 nan 0.000 0.556 174 A N 1.324 123.859 122.820 -0.475 0.000 2.348 174 A HA 0.295 4.615 4.320 -0.000 0.000 0.224 174 A C 0.954 178.439 177.584 -0.165 0.000 1.227 174 A CA -0.505 51.374 52.037 -0.263 0.000 0.885 174 A CB -0.127 18.678 19.000 -0.325 0.000 0.933 174 A HN 0.189 nan 8.150 nan 0.000 0.506 175 I N 1.015 121.503 120.570 -0.138 0.000 2.575 175 I HA 0.166 4.336 4.170 -0.000 0.000 0.285 175 I C -0.500 175.610 176.117 -0.011 0.000 1.085 175 I CA -0.178 61.083 61.300 -0.065 0.000 1.403 175 I CB 0.947 38.913 38.000 -0.057 0.000 1.409 175 I HN 0.038 nan 8.210 nan 0.000 0.557 176 L N 6.248 127.485 121.223 0.023 0.000 2.381 176 L HA 0.532 4.872 4.340 -0.000 0.000 0.268 176 L C -0.259 176.656 176.870 0.076 0.000 0.997 176 L CA -0.567 54.288 54.840 0.026 0.000 0.818 176 L CB 1.764 43.810 42.059 -0.022 0.000 1.310 176 L HN 0.569 nan 8.230 nan 0.000 0.416 177 R N 2.572 123.084 120.500 0.020 0.000 2.589 177 R HA 0.787 5.127 4.340 -0.000 0.000 0.293 177 R C -1.777 174.418 176.300 -0.174 0.000 0.963 177 R CA -0.689 55.327 56.100 -0.141 0.000 0.905 177 R CB 1.598 31.872 30.300 -0.044 0.000 1.144 177 R HN 0.448 nan 8.270 nan 0.000 0.459 178 L N 3.811 124.876 121.223 -0.263 0.000 2.446 178 L HA 0.360 4.700 4.340 -0.000 0.000 0.268 178 L C -1.455 175.294 176.870 -0.202 0.000 0.975 178 L CA -0.343 54.382 54.840 -0.191 0.000 0.848 178 L CB 1.909 43.865 42.059 -0.171 0.000 1.225 178 L HN 0.643 nan 8.230 nan 0.000 0.410 179 D N 5.960 126.268 120.400 -0.154 0.000 2.767 179 D HA 0.242 4.882 4.640 -0.000 0.000 0.231 179 D C -0.597 175.629 176.300 -0.124 0.000 1.105 179 D CA 0.783 54.703 54.000 -0.134 0.000 1.024 179 D CB -0.089 40.650 40.800 -0.102 0.000 1.123 179 D HN 0.412 nan 8.370 nan 0.000 0.470 180 L N 0.549 121.691 121.223 -0.136 0.000 2.482 180 L HA 0.650 4.990 4.340 -0.000 0.000 0.269 180 L C -1.112 175.687 176.870 -0.119 0.000 0.967 180 L CA -0.271 54.492 54.840 -0.128 0.000 0.851 180 L CB 1.156 43.129 42.059 -0.145 0.000 1.242 180 L HN 0.208 nan 8.230 nan 0.000 0.404 181 A N 2.877 125.641 122.820 -0.093 0.000 3.136 181 A HA 0.658 4.978 4.320 -0.000 0.000 0.299 181 A C 0.844 178.411 177.584 -0.028 0.000 1.197 181 A CA 0.157 52.155 52.037 -0.066 0.000 0.640 181 A CB 0.021 18.975 19.000 -0.078 0.000 1.440 181 A HN 0.738 nan 8.150 nan 0.000 0.614 182 G N -0.218 108.576 108.800 -0.009 0.000 2.513 182 G HA2 -0.233 3.726 3.960 -0.000 0.000 0.219 182 G HA3 -0.233 3.726 3.960 -0.000 0.000 0.219 182 G C 1.412 176.315 174.900 0.004 0.000 1.160 182 G CA 1.450 46.560 45.100 0.018 0.000 0.767 182 G HN 0.639 nan 8.290 nan 0.000 0.571 183 R N 0.201 120.679 120.500 -0.036 0.000 2.096 183 R HA -0.064 4.276 4.340 -0.000 0.000 0.235 183 R C 2.230 178.516 176.300 -0.022 0.000 1.127 183 R CA 1.429 57.502 56.100 -0.045 0.000 0.968 183 R CB -0.283 29.956 30.300 -0.100 0.000 0.861 183 R HN 0.377 nan 8.270 nan 0.000 0.440 184 D N 0.466 120.848 120.400 -0.030 0.000 2.178 184 D HA -0.154 4.485 4.640 -0.000 0.000 0.201 184 D C 1.844 178.162 176.300 0.030 0.000 0.980 184 D CA 0.909 54.898 54.000 -0.019 0.000 0.842 184 D CB 0.085 40.850 40.800 -0.058 0.000 0.948 184 D HN 0.079 nan 8.370 nan 0.000 0.472 185 L N 0.892 122.141 121.223 0.044 0.000 2.044 185 L HA -0.081 4.259 4.340 -0.000 0.000 0.205 185 L C 2.570 179.507 176.870 0.112 0.000 1.075 185 L CA 1.496 56.398 54.840 0.103 0.000 0.747 185 L CB -1.095 41.040 42.059 0.127 0.000 0.903 185 L HN -0.044 nan 8.230 nan 0.000 0.435 186 T N -0.717 113.877 114.554 0.066 0.000 2.708 186 T HA -0.170 4.180 4.350 -0.000 0.000 0.266 186 T C 1.452 176.166 174.700 0.023 0.000 1.037 186 T CA 1.522 63.636 62.100 0.025 0.000 1.146 186 T CB -0.230 68.642 68.868 0.006 0.000 0.865 186 T HN 0.289 nan 8.240 nan 0.000 0.435 187 D N 0.058 120.484 120.400 0.043 0.000 2.123 187 D HA -0.087 4.553 4.640 -0.000 0.000 0.196 187 D C 1.700 178.060 176.300 0.100 0.000 0.992 187 D CA 0.975 55.008 54.000 0.055 0.000 0.833 187 D CB -0.419 40.410 40.800 0.048 0.000 0.954 187 D HN 0.408 nan 8.370 nan 0.000 0.455 188 Y N 0.708 120.995 120.300 -0.022 0.000 2.242 188 Y HA -0.134 4.416 4.550 -0.000 0.000 0.291 188 Y C 2.235 178.115 175.900 -0.033 0.000 1.137 188 Y CA 1.097 59.184 58.100 -0.021 0.000 1.181 188 Y CB -0.330 38.120 38.460 -0.016 0.000 0.989 188 Y HN -0.131 nan 8.280 nan 0.000 0.527 189 M N -0.331 119.223 119.600 -0.077 0.000 2.213 189 M HA -0.189 4.291 4.480 -0.000 0.000 0.263 189 M C 1.903 178.097 176.300 -0.176 0.000 1.062 189 M CA 1.730 56.911 55.300 -0.199 0.000 1.105 189 M CB -0.358 32.155 32.600 -0.145 0.000 1.385 189 M HN 0.331 nan 8.290 nan 0.000 0.417 190 M N -0.436 119.107 119.600 -0.095 0.000 2.086 190 M HA -0.231 4.249 4.480 -0.000 0.000 0.261 190 M C 2.233 178.544 176.300 0.020 0.000 1.067 190 M CA 2.028 57.313 55.300 -0.025 0.000 1.116 190 M CB -0.613 32.006 32.600 0.032 0.000 1.348 190 M HN 0.291 nan 8.290 nan 0.000 0.407 191 K N 1.570 121.957 120.400 -0.022 0.000 2.057 191 K HA -0.166 4.154 4.320 -0.000 0.000 0.207 191 K C 1.731 178.274 176.600 -0.096 0.000 1.049 191 K CA 1.668 57.939 56.287 -0.027 0.000 0.931 191 K CB -0.350 32.159 32.500 0.015 0.000 0.714 191 K HN 0.545 nan 8.250 nan 0.000 0.440 192 I N -1.612 118.810 120.570 -0.247 0.000 2.617 192 I HA -0.097 4.073 4.170 -0.000 0.000 0.256 192 I C 1.886 177.936 176.117 -0.111 0.000 1.167 192 I CA 0.672 61.821 61.300 -0.252 0.000 1.469 192 I CB -0.229 37.490 38.000 -0.468 0.000 1.098 192 I HN 0.044 nan 8.210 nan 0.000 0.436 193 L N 1.078 122.277 121.223 -0.041 0.000 2.156 193 L HA -0.094 4.246 4.340 -0.000 0.000 0.208 193 L C 2.646 179.659 176.870 0.237 0.000 1.095 193 L CA 1.465 56.389 54.840 0.139 0.000 0.770 193 L CB -0.712 41.433 42.059 0.144 0.000 0.914 193 L HN 0.283 nan 8.230 nan 0.000 0.439 194 T N -0.719 113.939 114.554 0.173 0.000 2.777 194 T HA -0.171 4.179 4.350 -0.000 0.000 0.266 194 T C 1.668 176.386 174.700 0.029 0.000 1.040 194 T CA 1.205 63.380 62.100 0.125 0.000 1.141 194 T CB -0.114 68.810 68.868 0.094 0.000 0.868 194 T HN 0.386 nan 8.240 nan 0.000 0.444 195 E N 0.685 120.880 120.200 -0.008 0.000 2.204 195 E HA -0.099 4.251 4.350 -0.000 0.000 0.195 195 E C 2.327 178.888 176.600 -0.064 0.000 0.990 195 E CA 0.528 56.903 56.400 -0.041 0.000 0.821 195 E CB -0.104 29.561 29.700 -0.059 0.000 0.750 195 E HN 0.313 nan 8.360 nan 0.000 0.477 196 R N -0.299 120.164 120.500 -0.060 0.000 2.152 196 R HA -0.123 4.217 4.340 -0.000 0.000 0.232 196 R C 1.123 177.285 176.300 -0.231 0.000 1.117 196 R CA 1.363 57.395 56.100 -0.112 0.000 0.981 196 R CB 0.104 30.367 30.300 -0.061 0.000 0.870 196 R HN 0.311 nan 8.270 nan 0.000 0.451 197 G N -2.484 106.184 108.800 -0.221 0.000 2.273 197 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.162 197 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.162 197 G C -0.181 174.545 174.900 -0.289 0.000 1.006 197 G CA -0.325 44.610 45.100 -0.276 0.000 0.704 197 G HN 0.262 nan 8.290 nan 0.000 0.487 198 Y N 0.554 120.853 120.300 -0.001 0.000 2.453 198 Y HA 0.740 5.290 4.550 -0.000 0.000 0.344 198 Y C 0.979 176.790 175.900 -0.149 0.000 1.323 198 Y CA -0.272 57.783 58.100 -0.074 0.000 1.526 198 Y CB 1.402 39.867 38.460 0.008 0.000 1.603 198 Y HN 0.087 nan 8.280 nan 0.000 0.563 199 S N 0.616 116.195 115.700 -0.202 0.000 2.789 199 S HA 0.527 4.997 4.470 -0.000 0.000 0.286 199 S C -1.763 172.586 174.600 -0.419 0.000 1.153 199 S CA -0.539 57.537 58.200 -0.207 0.000 1.084 199 S CB -0.377 62.738 63.200 -0.141 0.000 1.036 199 S HN 0.452 nan 8.310 nan 0.000 0.484 200 F N 2.974 122.946 119.950 0.038 0.000 2.646 200 F HA 0.326 4.853 4.527 0.000 0.000 0.364 200 F C 1.211 177.018 175.800 0.012 0.000 1.137 200 F CA -0.608 57.403 58.000 0.017 0.000 1.085 200 F CB 1.964 40.965 39.000 0.001 0.000 1.331 200 F HN 0.623 nan 8.300 nan 0.000 0.472 201 T N -3.513 111.126 114.554 0.142 0.000 3.029 201 T HA 0.108 4.458 4.350 -0.000 0.000 0.256 201 T C 0.808 175.554 174.700 0.077 0.000 0.914 201 T CA 0.469 62.624 62.100 0.092 0.000 0.880 201 T CB 0.014 68.913 68.868 0.052 0.000 1.246 201 T HN 0.388 nan 8.240 nan 0.000 0.523 202 T N 0.095 114.695 114.554 0.076 0.000 2.770 202 T HA 0.381 4.731 4.350 -0.000 0.000 0.281 202 T C 1.366 176.107 174.700 0.069 0.000 0.981 202 T CA 0.205 62.342 62.100 0.060 0.000 0.955 202 T CB 0.607 69.504 68.868 0.047 0.000 1.060 202 T HN -0.001 nan 8.240 nan 0.000 0.531 203 T N 1.059 115.645 114.554 0.054 0.000 2.674 203 T HA -0.048 4.302 4.350 -0.000 0.000 0.265 203 T C 2.405 177.140 174.700 0.059 0.000 1.039 203 T CA 1.590 63.722 62.100 0.053 0.000 1.150 203 T CB -1.018 67.874 68.868 0.040 0.000 0.864 203 T HN 0.782 nan 8.240 nan 0.000 0.427 204 A N 1.231 124.085 122.820 0.057 0.000 1.978 204 A HA -0.165 4.155 4.320 -0.000 0.000 0.220 204 A C 2.153 179.795 177.584 0.096 0.000 1.170 204 A CA 1.848 53.924 52.037 0.064 0.000 0.636 204 A CB -0.554 18.479 19.000 0.056 0.000 0.810 204 A HN 0.591 nan 8.150 nan 0.000 0.448 205 E N -1.028 119.245 120.200 0.123 0.000 2.152 205 E HA -0.147 4.203 4.350 -0.000 0.000 0.192 205 E C 2.240 178.927 176.600 0.145 0.000 0.983 205 E CA 0.913 57.443 56.400 0.216 0.000 0.818 205 E CB -0.113 29.754 29.700 0.277 0.000 0.758 205 E HN 0.655 nan 8.360 nan 0.000 0.467 206 R N 1.097 121.651 120.500 0.090 0.000 2.081 206 R HA -0.173 4.167 4.340 -0.000 0.000 0.235 206 R C 1.783 178.093 176.300 0.017 0.000 1.131 206 R CA 1.447 57.572 56.100 0.042 0.000 0.960 206 R CB 0.062 30.390 30.300 0.048 0.000 0.856 206 R HN 0.040 nan 8.270 nan 0.000 0.436 207 E N 0.591 120.814 120.200 0.039 0.000 2.106 207 E HA -0.172 4.178 4.350 -0.000 0.000 0.192 207 E C 2.077 178.689 176.600 0.020 0.000 0.984 207 E CA 1.144 57.563 56.400 0.032 0.000 0.806 207 E CB -0.160 29.568 29.700 0.045 0.000 0.750 207 E HN 0.503 nan 8.360 nan 0.000 0.458 208 I N 0.576 121.167 120.570 0.034 0.000 2.315 208 I HA -0.204 3.966 4.170 -0.000 0.000 0.248 208 I C 2.336 178.355 176.117 -0.164 0.000 1.117 208 I CA 0.561 61.875 61.300 0.024 0.000 1.404 208 I CB -0.118 37.960 38.000 0.130 0.000 1.071 208 I HN -0.087 nan 8.210 nan 0.000 0.419 209 V N 0.718 120.495 119.914 -0.229 0.000 2.358 209 V HA -0.261 3.859 4.120 -0.000 0.000 0.246 209 V C 2.599 178.567 176.094 -0.211 0.000 1.047 209 V CA 1.796 63.881 62.300 -0.359 0.000 1.035 209 V CB -0.795 30.810 31.823 -0.363 0.000 0.658 209 V HN 0.409 nan 8.190 nan 0.000 0.452 210 R N 0.375 120.811 120.500 -0.107 0.000 2.103 210 R HA -0.270 4.070 4.340 -0.000 0.000 0.242 210 R C 2.083 178.344 176.300 -0.065 0.000 1.142 210 R CA 2.452 58.516 56.100 -0.059 0.000 0.960 210 R CB -0.451 29.837 30.300 -0.021 0.000 0.858 210 R HN 0.600 nan 8.270 nan 0.000 0.439 211 D N -0.312 120.052 120.400 -0.060 0.000 2.144 211 D HA -0.104 4.536 4.640 -0.000 0.000 0.200 211 D C 1.835 178.081 176.300 -0.090 0.000 0.978 211 D CA 1.136 55.125 54.000 -0.018 0.000 0.833 211 D CB 0.073 40.921 40.800 0.081 0.000 0.961 211 D HN 0.326 nan 8.370 nan 0.000 0.470 212 I N 0.234 120.621 120.570 -0.304 0.000 2.202 212 I HA -0.210 3.960 4.170 -0.000 0.000 0.242 212 I C 2.452 178.477 176.117 -0.153 0.000 1.091 212 I CA 0.892 61.935 61.300 -0.427 0.000 1.368 212 I CB -0.284 37.300 38.000 -0.693 0.000 1.058 212 I HN 0.022 nan 8.210 nan 0.000 0.410 213 K N 1.351 121.686 120.400 -0.108 0.000 2.044 213 K HA -0.258 4.062 4.320 -0.000 0.000 0.210 213 K C 1.822 178.456 176.600 0.057 0.000 1.049 213 K CA 2.027 58.336 56.287 0.036 0.000 0.927 213 K CB -0.079 32.455 32.500 0.057 0.000 0.713 213 K HN 0.383 nan 8.250 nan 0.000 0.443 214 E N -0.455 119.730 120.200 -0.026 0.000 2.285 214 E HA -0.074 4.276 4.350 -0.000 0.000 0.194 214 E C 1.799 178.390 176.600 -0.016 0.000 0.997 214 E CA 0.543 56.898 56.400 -0.074 0.000 0.845 214 E CB 0.310 29.962 29.700 -0.082 0.000 0.782 214 E HN 0.196 nan 8.360 nan 0.000 0.491 215 K N -0.021 120.400 120.400 0.035 0.000 2.244 215 K HA 0.141 4.461 4.320 -0.000 0.000 0.200 215 K C 1.698 178.367 176.600 0.114 0.000 1.052 215 K CA 0.540 56.874 56.287 0.079 0.000 0.980 215 K CB 0.560 33.140 32.500 0.133 0.000 0.838 215 K HN 0.142 nan 8.250 nan 0.000 0.481 216 L N 0.242 121.539 121.223 0.123 0.000 2.858 216 L HA 0.315 4.655 4.340 -0.000 0.000 0.251 216 L C 0.617 177.651 176.870 0.273 0.000 1.149 216 L CA -0.308 54.640 54.840 0.179 0.000 0.955 216 L CB 0.669 42.813 42.059 0.142 0.000 1.289 216 L HN -0.129 nan 8.230 nan 0.000 0.542 217 A N 0.456 123.446 122.820 0.283 0.000 2.304 217 A HA 0.565 4.885 4.320 -0.000 0.000 0.271 217 A C -0.833 177.064 177.584 0.523 0.000 1.091 217 A CA 0.011 52.255 52.037 0.345 0.000 0.812 217 A CB 0.233 19.458 19.000 0.375 0.000 1.056 217 A HN 0.315 nan 8.150 nan 0.000 0.489 218 Y N -2.198 118.260 120.300 0.265 0.000 2.656 218 Y HA 0.611 5.161 4.550 -0.000 0.000 0.334 218 Y C -1.217 174.773 175.900 0.150 0.000 1.179 218 Y CA -1.431 56.819 58.100 0.250 0.000 1.050 218 Y CB 0.715 39.294 38.460 0.198 0.000 1.308 218 Y HN 0.408 nan 8.280 nan 0.000 0.456 219 V N 2.604 122.658 119.914 0.234 0.000 2.394 219 V HA 0.749 4.869 4.120 -0.000 0.000 0.282 219 V C 0.404 176.569 176.094 0.119 0.000 1.031 219 V CA -0.313 62.026 62.300 0.066 0.000 0.881 219 V CB 0.917 32.809 31.823 0.115 0.000 0.982 219 V HN 1.039 nan 8.190 nan 0.000 0.451 220 A N 3.884 126.702 122.820 -0.003 0.000 2.371 220 A HA 0.468 4.788 4.320 -0.000 0.000 0.257 220 A C 0.836 178.387 177.584 -0.056 0.000 1.089 220 A CA -0.255 51.774 52.037 -0.014 0.000 0.794 220 A CB 0.410 19.307 19.000 -0.172 0.000 1.029 220 A HN 0.873 nan 8.150 nan 0.000 0.488 221 L N 0.416 121.613 121.223 -0.043 0.000 2.072 221 L HA 0.080 4.420 4.340 -0.000 0.000 0.205 221 L C 0.358 177.166 176.870 -0.102 0.000 1.079 221 L CA 1.927 56.717 54.840 -0.083 0.000 0.752 221 L CB -0.044 41.985 42.059 -0.050 0.000 0.906 221 L HN 0.736 nan 8.230 nan 0.000 0.436 222 D N -1.505 118.846 120.400 -0.082 0.000 2.440 222 D HA 0.038 4.678 4.640 -0.000 0.000 0.252 222 D C 0.767 177.038 176.300 -0.048 0.000 1.180 222 D CA -0.498 53.465 54.000 -0.061 0.000 0.894 222 D CB 0.709 41.471 40.800 -0.063 0.000 1.111 222 D HN 0.067 nan 8.370 nan 0.000 0.544 223 F N 3.874 123.750 119.950 -0.122 0.000 2.065 223 F HA -0.196 4.331 4.527 -0.000 0.000 0.298 223 F C 1.814 177.610 175.800 -0.007 0.000 1.112 223 F CA 1.713 59.682 58.000 -0.052 0.000 1.212 223 F CB 0.301 39.308 39.000 0.012 0.000 0.975 223 F HN 0.395 nan 8.300 nan 0.000 0.476 224 E N 0.380 120.513 120.200 -0.111 0.000 2.106 224 E HA -0.153 4.197 4.350 -0.000 0.000 0.192 224 E C 2.415 178.913 176.600 -0.171 0.000 0.984 224 E CA 1.099 57.390 56.400 -0.181 0.000 0.806 224 E CB -0.867 28.825 29.700 -0.013 0.000 0.750 224 E HN 0.492 nan 8.360 nan 0.000 0.458 225 A N 1.684 124.429 122.820 -0.125 0.000 1.933 225 A HA -0.197 4.122 4.320 -0.000 0.000 0.218 225 A C 2.075 179.573 177.584 -0.143 0.000 1.175 225 A CA 1.327 53.301 52.037 -0.105 0.000 0.628 225 A CB -0.237 18.717 19.000 -0.077 0.000 0.814 225 A HN 0.031 nan 8.150 nan 0.000 0.444 226 E N -0.468 119.568 120.200 -0.274 0.000 2.028 226 E HA -0.136 4.214 4.350 -0.000 0.000 0.191 226 E C 2.127 178.598 176.600 -0.214 0.000 0.988 226 E CA 0.996 57.147 56.400 -0.416 0.000 0.799 226 E CB -0.413 28.590 29.700 -1.162 0.000 0.755 226 E HN 0.482 nan 8.360 nan 0.000 0.447 227 M N 0.584 120.049 119.600 -0.225 0.000 2.106 227 M HA -0.208 4.272 4.480 -0.000 0.000 0.259 227 M C 2.185 178.506 176.300 0.034 0.000 1.068 227 M CA 1.450 56.727 55.300 -0.038 0.000 1.100 227 M CB -0.848 31.592 32.600 -0.266 0.000 1.351 227 M HN 0.048 nan 8.290 nan 0.000 0.404 228 K N -0.117 120.266 120.400 -0.028 0.000 2.002 228 K HA -0.087 4.233 4.320 -0.000 0.000 0.209 228 K C 1.973 178.607 176.600 0.057 0.000 1.048 228 K CA 1.526 57.817 56.287 0.007 0.000 0.930 228 K CB -0.097 32.389 32.500 -0.022 0.000 0.714 228 K HN 0.256 nan 8.250 nan 0.000 0.438 229 A N 0.039 122.901 122.820 0.070 0.000 1.978 229 A HA -0.182 4.138 4.320 -0.000 0.000 0.220 229 A C 1.797 179.467 177.584 0.144 0.000 1.170 229 A CA 1.382 53.472 52.037 0.088 0.000 0.636 229 A CB -0.665 18.381 19.000 0.077 0.000 0.810 229 A HN 0.434 nan 8.150 nan 0.000 0.448 230 Y N -0.646 119.681 120.300 0.044 0.000 2.420 230 Y HA 0.030 4.580 4.550 -0.000 0.000 0.292 230 Y C 2.250 178.182 175.900 0.053 0.000 1.119 230 Y CA 1.269 59.422 58.100 0.089 0.000 1.229 230 Y CB -0.079 38.496 38.460 0.192 0.000 1.026 230 Y HN 0.347 nan 8.280 nan 0.000 0.554 231 K N 0.534 121.043 120.400 0.180 0.000 2.211 231 K HA -0.149 4.171 4.320 -0.000 0.000 0.203 231 K C 1.289 177.921 176.600 0.054 0.000 1.050 231 K CA 1.706 58.050 56.287 0.094 0.000 0.945 231 K CB 0.085 32.620 32.500 0.059 0.000 0.732 231 K HN 0.358 nan 8.250 nan 0.000 0.451 232 E N -0.783 119.443 120.200 0.044 0.000 2.340 232 E HA 0.049 4.399 4.350 -0.000 0.000 0.198 232 E C 0.046 176.643 176.600 -0.005 0.000 0.961 232 E CA -0.136 56.273 56.400 0.015 0.000 0.905 232 E CB 0.945 30.651 29.700 0.010 0.000 0.884 232 E HN 0.013 nan 8.360 nan 0.000 0.491 233 S N -1.131 114.555 115.700 -0.023 0.000 2.599 233 S HA 0.358 4.828 4.470 -0.000 0.000 0.287 233 S C 0.039 174.576 174.600 -0.104 0.000 1.105 233 S CA -0.624 57.541 58.200 -0.060 0.000 0.899 233 S CB 1.890 65.046 63.200 -0.072 0.000 1.100 233 S HN -0.061 nan 8.310 nan 0.000 0.482 234 S N 1.354 116.995 115.700 -0.099 0.000 2.526 234 S HA 0.298 4.768 4.470 -0.000 0.000 0.220 234 S C 1.780 176.301 174.600 -0.132 0.000 1.017 234 S CA 0.534 58.673 58.200 -0.101 0.000 0.930 234 S CB -0.336 62.839 63.200 -0.040 0.000 0.856 234 S HN 0.855 nan 8.310 nan 0.000 0.497 235 A N 1.211 123.952 122.820 -0.132 0.000 2.054 235 A HA -0.070 4.249 4.320 -0.000 0.000 0.223 235 A C 1.608 179.110 177.584 -0.135 0.000 1.169 235 A CA 1.356 53.325 52.037 -0.112 0.000 0.655 235 A CB -0.473 18.467 19.000 -0.100 0.000 0.812 235 A HN 0.573 nan 8.150 nan 0.000 0.462 236 L N -1.089 119.976 121.223 -0.264 0.000 2.766 236 L HA 0.168 4.508 4.340 -0.000 0.000 0.242 236 L C 0.193 177.024 176.870 -0.064 0.000 1.136 236 L CA -0.331 54.380 54.840 -0.216 0.000 0.933 236 L CB 0.064 41.936 42.059 -0.312 0.000 1.241 236 L HN 0.368 nan 8.230 nan 0.000 0.522 237 E N 1.196 121.356 120.200 -0.068 0.000 2.390 237 E HA 0.190 4.540 4.350 -0.000 0.000 0.261 237 E C -0.295 176.375 176.600 0.117 0.000 1.076 237 E CA 0.142 56.603 56.400 0.102 0.000 0.905 237 E CB 0.890 30.633 29.700 0.072 0.000 0.984 237 E HN -0.046 nan 8.360 nan 0.000 0.427 238 K N 0.855 121.349 120.400 0.157 0.000 2.385 238 K HA 0.416 4.736 4.320 -0.000 0.000 0.248 238 K C -0.752 175.931 176.600 0.138 0.000 0.955 238 K CA -0.717 55.652 56.287 0.136 0.000 0.816 238 K CB 2.183 34.778 32.500 0.158 0.000 1.250 238 K HN 0.341 nan 8.250 nan 0.000 0.434 239 S N 0.663 116.434 115.700 0.119 0.000 2.632 239 S HA 0.458 4.928 4.470 -0.000 0.000 0.271 239 S C -1.026 173.681 174.600 0.178 0.000 1.260 239 S CA -0.491 57.782 58.200 0.123 0.000 1.010 239 S CB 0.468 63.713 63.200 0.075 0.000 0.965 239 S HN 0.537 nan 8.310 nan 0.000 0.534 240 Y N 0.874 121.182 120.300 0.014 0.000 2.441 240 Y HA 0.359 4.909 4.550 -0.000 0.000 0.334 240 Y C -0.826 175.072 175.900 -0.004 0.000 1.061 240 Y CA -0.582 57.519 58.100 0.002 0.000 1.032 240 Y CB 1.169 39.620 38.460 -0.015 0.000 1.266 240 Y HN 0.715 nan 8.280 nan 0.000 0.441 241 E N 6.596 126.496 120.200 -0.501 0.000 2.174 241 E HA 0.438 4.788 4.350 -0.000 0.000 0.282 241 E C -1.195 175.148 176.600 -0.428 0.000 0.992 241 E CA -0.528 55.676 56.400 -0.326 0.000 0.803 241 E CB 0.831 30.397 29.700 -0.224 0.000 1.090 241 E HN 0.768 nan 8.360 nan 0.000 0.396 242 L N 5.521 126.691 121.223 -0.089 0.000 2.466 242 L HA 0.216 4.556 4.340 -0.000 0.000 0.257 242 L C -1.523 175.340 176.870 -0.011 0.000 1.189 242 L CA -1.743 53.128 54.840 0.051 0.000 0.813 242 L CB 0.239 42.377 42.059 0.131 0.000 1.118 242 L HN 0.573 nan 8.230 nan 0.000 0.471 243 P HA -0.167 nan 4.420 nan 0.000 0.220 243 P C 0.358 177.660 177.300 0.003 0.000 1.144 243 P CA 1.073 64.181 63.100 0.013 0.000 0.800 243 P CB -0.014 31.710 31.700 0.041 0.000 0.772 244 D N -2.690 117.715 120.400 0.010 0.000 2.339 244 D HA 0.130 4.770 4.640 -0.000 0.000 0.217 244 D C 1.471 177.768 176.300 -0.005 0.000 1.050 244 D CA 0.530 54.532 54.000 0.003 0.000 0.856 244 D CB -0.708 40.097 40.800 0.008 0.000 0.922 244 D HN 0.205 nan 8.370 nan 0.000 0.518 245 G N -0.221 108.570 108.800 -0.016 0.000 2.213 245 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.236 245 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.236 245 G C 0.169 175.061 174.900 -0.013 0.000 0.991 245 G CA -0.037 45.051 45.100 -0.021 0.000 0.629 245 G HN 0.445 nan 8.290 nan 0.000 0.517 246 Q N 0.185 119.983 119.800 -0.002 0.000 2.364 246 Q HA 0.481 4.821 4.340 -0.000 0.000 0.267 246 Q C -0.119 175.885 176.000 0.007 0.000 0.999 246 Q CA 0.131 55.939 55.803 0.008 0.000 0.886 246 Q CB 1.965 30.711 28.738 0.012 0.000 1.243 246 Q HN 0.211 nan 8.270 nan 0.000 0.415 247 V N 4.399 124.323 119.914 0.017 0.000 2.459 247 V HA 0.470 4.589 4.120 -0.000 0.000 0.295 247 V C 0.057 176.175 176.094 0.039 0.000 1.029 247 V CA -0.547 61.768 62.300 0.026 0.000 0.874 247 V CB 1.241 33.079 31.823 0.025 0.000 0.985 247 V HN 0.625 nan 8.190 nan 0.000 0.438 248 I N 1.456 122.046 120.570 0.033 0.000 2.982 248 I HA 0.797 4.966 4.170 -0.000 0.000 0.312 248 I C -0.247 175.924 176.117 0.090 0.000 1.041 248 I CA -0.407 60.860 61.300 -0.054 0.000 1.053 248 I CB 2.534 40.242 38.000 -0.488 0.000 1.248 248 I HN 0.423 nan 8.210 nan 0.000 0.471 249 T N 4.733 119.407 114.554 0.200 0.000 2.807 249 T HA 0.578 4.928 4.350 -0.000 0.000 0.279 249 T C -0.284 174.558 174.700 0.238 0.000 0.993 249 T CA -0.328 61.898 62.100 0.211 0.000 0.970 249 T CB 1.252 70.245 68.868 0.209 0.000 0.950 249 T HN 0.305 nan 8.240 nan 0.000 0.441 250 I N 3.025 123.703 120.570 0.180 0.000 2.339 250 I HA 0.474 4.644 4.170 -0.000 0.000 0.290 250 I C 0.943 177.181 176.117 0.203 0.000 0.994 250 I CA -0.438 60.957 61.300 0.159 0.000 1.191 250 I CB 0.800 38.858 38.000 0.095 0.000 1.343 250 I HN 0.775 nan 8.210 nan 0.000 0.458 251 G N 5.240 114.157 108.800 0.195 0.000 3.387 251 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.195 251 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.195 251 G C 0.763 175.812 174.900 0.248 0.000 1.853 251 G CA 0.069 45.360 45.100 0.318 0.000 0.879 251 G HN 0.605 nan 8.290 nan 0.000 0.651 252 N N 0.790 119.490 118.700 0.001 0.000 2.571 252 N HA 0.009 4.749 4.740 -0.000 0.000 0.189 252 N C 1.334 176.357 175.510 -0.811 0.000 1.154 252 N CA 1.109 53.762 53.050 -0.661 0.000 0.907 252 N CB -0.036 38.132 38.487 -0.531 0.000 0.977 252 N HN 0.438 nan 8.380 nan 0.000 0.449 253 E N 0.751 120.719 120.200 -0.386 0.000 2.204 253 E HA -0.041 4.309 4.350 -0.000 0.000 0.195 253 E C 1.777 178.188 176.600 -0.316 0.000 0.990 253 E CA 0.746 56.950 56.400 -0.328 0.000 0.821 253 E CB -0.105 29.484 29.700 -0.185 0.000 0.750 253 E HN 0.423 nan 8.360 nan 0.000 0.477 254 R N -0.248 120.111 120.500 -0.234 0.000 2.103 254 R HA -0.178 4.161 4.340 -0.000 0.000 0.242 254 R C 1.944 178.082 176.300 -0.271 0.000 1.142 254 R CA 1.972 58.021 56.100 -0.086 0.000 0.960 254 R CB -0.401 30.031 30.300 0.219 0.000 0.858 254 R HN 0.410 nan 8.270 nan 0.000 0.439 255 F N -1.867 117.822 119.950 -0.436 0.000 2.717 255 F HA 0.357 4.884 4.527 -0.000 0.000 0.297 255 F C 1.722 177.428 175.800 -0.157 0.000 1.113 255 F CA -0.536 57.141 58.000 -0.537 0.000 1.319 255 F CB -0.109 38.390 39.000 -0.834 0.000 1.097 255 F HN -0.315 nan 8.300 nan 0.000 0.595 256 R N 0.330 120.491 120.500 -0.565 0.000 2.148 256 R HA -0.090 4.250 4.340 -0.000 0.000 0.227 256 R C 2.310 178.674 176.300 0.106 0.000 1.103 256 R CA 1.263 57.315 56.100 -0.079 0.000 0.983 256 R CB -0.916 29.298 30.300 -0.143 0.000 0.874 256 R HN 0.588 nan 8.270 nan 0.000 0.451 257 C N 1.874 121.141 119.300 -0.054 0.000 2.473 257 C HA 0.039 4.499 4.460 -0.000 0.000 0.279 257 C C -0.552 174.423 174.990 -0.024 0.000 1.250 257 C CA 0.519 59.584 59.018 0.078 0.000 1.713 257 C CB -0.947 26.769 27.740 -0.040 0.000 2.066 257 C HN 0.255 nan 8.230 nan 0.000 0.474 258 P HA -0.028 nan 4.420 nan 0.000 0.229 258 P C 1.161 178.318 177.300 -0.238 0.000 1.160 258 P CA 1.416 64.195 63.100 -0.534 0.000 0.777 258 P CB -0.337 30.637 31.700 -1.210 0.000 0.814 259 E N 1.262 121.380 120.200 -0.138 0.000 2.209 259 E HA -0.162 4.188 4.350 -0.000 0.000 0.196 259 E C 1.929 178.277 176.600 -0.420 0.000 0.993 259 E CA 1.293 57.558 56.400 -0.225 0.000 0.819 259 E CB -1.159 28.308 29.700 -0.389 0.000 0.745 259 E HN 0.136 nan 8.360 nan 0.000 0.477 260 A N -0.060 122.564 122.820 -0.327 0.000 2.125 260 A HA -0.102 4.218 4.320 -0.000 0.000 0.219 260 A C 2.087 179.453 177.584 -0.362 0.000 1.156 260 A CA 0.952 52.735 52.037 -0.424 0.000 0.671 260 A CB -0.520 18.265 19.000 -0.359 0.000 0.794 260 A HN 0.348 nan 8.150 nan 0.000 0.459 261 L N -2.268 118.751 121.223 -0.339 0.000 2.093 261 L HA -0.108 4.232 4.340 -0.000 0.000 0.208 261 L C 2.101 178.650 176.870 -0.536 0.000 1.085 261 L CA 1.143 55.712 54.840 -0.451 0.000 0.755 261 L CB -0.370 41.331 42.059 -0.596 0.000 0.904 261 L HN 0.452 nan 8.230 nan 0.000 0.435 262 F N -0.953 118.851 119.950 -0.244 0.000 2.530 262 F HA 0.060 4.587 4.527 -0.000 0.000 0.292 262 F C 1.064 176.727 175.800 -0.227 0.000 1.109 262 F CA 0.231 58.111 58.000 -0.202 0.000 1.450 262 F CB 0.166 38.930 39.000 -0.394 0.000 1.114 262 F HN -0.005 nan 8.300 nan 0.000 0.560 263 Q N 0.690 120.284 119.800 -0.343 0.000 2.907 263 Q HA 0.203 4.543 4.340 -0.000 0.000 0.262 263 Q C -2.163 173.571 176.000 -0.443 0.000 0.997 263 Q CA -1.595 53.922 55.803 -0.476 0.000 0.797 263 Q CB 1.195 29.350 28.738 -0.971 0.000 1.228 263 Q HN 0.041 nan 8.270 nan 0.000 0.466 264 P HA -0.192 nan 4.420 nan 0.000 0.225 264 P C 1.334 178.559 177.300 -0.126 0.000 1.148 264 P CA 1.210 64.191 63.100 -0.198 0.000 0.779 264 P CB 0.230 31.841 31.700 -0.149 0.000 0.780 265 S N -1.310 114.348 115.700 -0.069 0.000 2.419 265 S HA -0.182 4.288 4.470 -0.000 0.000 0.235 265 S C 1.834 176.496 174.600 0.104 0.000 1.019 265 S CA 0.921 59.136 58.200 0.024 0.000 0.982 265 S CB -1.956 61.283 63.200 0.065 0.000 0.789 265 S HN 0.190 nan 8.310 nan 0.000 0.490 266 F N 1.261 121.083 119.950 -0.214 0.000 2.307 266 F HA 0.038 4.565 4.527 0.000 0.000 0.301 266 F C 1.610 177.163 175.800 -0.412 0.000 1.076 266 F CA 0.485 58.307 58.000 -0.297 0.000 1.383 266 F CB -0.213 38.532 39.000 -0.425 0.000 1.055 266 F HN 0.233 nan 8.300 nan 0.000 0.526 267 L N -0.556 120.558 121.223 -0.181 0.000 2.769 267 L HA 0.330 4.670 4.340 -0.000 0.000 0.240 267 L C 1.376 178.195 176.870 -0.085 0.000 1.163 267 L CA 0.259 54.980 54.840 -0.199 0.000 0.962 267 L CB -0.077 41.851 42.059 -0.219 0.000 1.258 267 L HN 0.229 nan 8.230 nan 0.000 0.513 268 G N 0.813 109.584 108.800 -0.050 0.000 2.176 268 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.252 268 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.252 268 G C 0.092 174.970 174.900 -0.038 0.000 1.024 268 G CA 0.159 45.242 45.100 -0.028 0.000 0.755 268 G HN 0.298 nan 8.290 nan 0.000 0.507 269 M N -0.263 119.304 119.600 -0.054 0.000 2.423 269 M HA 0.383 4.863 4.480 -0.000 0.000 0.335 269 M C 1.159 177.430 176.300 -0.049 0.000 1.177 269 M CA -0.474 54.791 55.300 -0.058 0.000 1.038 269 M CB 1.149 33.700 32.600 -0.081 0.000 1.641 269 M HN 0.191 nan 8.290 nan 0.000 0.455 270 E N 0.291 120.465 120.200 -0.042 0.000 2.479 270 E HA 0.041 4.391 4.350 -0.000 0.000 0.193 270 E C 0.238 176.812 176.600 -0.044 0.000 1.049 270 E CA -0.122 56.257 56.400 -0.035 0.000 0.870 270 E CB 0.167 29.851 29.700 -0.026 0.000 0.944 270 E HN 0.703 nan 8.360 nan 0.000 0.492 271 S N 0.890 116.555 115.700 -0.059 0.000 2.614 271 S HA 0.460 4.930 4.470 -0.000 0.000 0.265 271 S C 0.465 175.019 174.600 -0.077 0.000 1.303 271 S CA -0.744 57.416 58.200 -0.067 0.000 1.000 271 S CB 1.396 64.548 63.200 -0.079 0.000 0.935 271 S HN 0.162 nan 8.310 nan 0.000 0.551 272 A N 1.248 124.018 122.820 -0.083 0.000 2.498 272 A HA 0.555 4.875 4.320 -0.000 0.000 0.239 272 A C 0.977 178.481 177.584 -0.133 0.000 1.068 272 A CA -0.071 51.901 52.037 -0.109 0.000 0.766 272 A CB -0.834 18.099 19.000 -0.111 0.000 1.003 272 A HN 1.267 nan 8.150 nan 0.000 0.497 273 G N 0.270 108.985 108.800 -0.142 0.000 2.651 273 G HA2 0.363 4.323 3.960 -0.000 0.000 0.260 273 G HA3 0.363 4.323 3.960 -0.000 0.000 0.260 273 G C 1.090 175.905 174.900 -0.143 0.000 1.216 273 G CA -0.017 45.027 45.100 -0.094 0.000 0.913 273 G HN 1.209 nan 8.290 nan 0.000 0.535 274 I N -1.602 118.874 120.570 -0.156 0.000 2.264 274 I HA -0.230 3.940 4.170 -0.000 0.000 0.248 274 I C 2.360 178.467 176.117 -0.017 0.000 1.111 274 I CA 1.997 63.206 61.300 -0.152 0.000 1.382 274 I CB -0.660 37.179 38.000 -0.268 0.000 1.060 274 I HN 0.640 nan 8.210 nan 0.000 0.418 275 H N 1.437 120.488 119.070 -0.032 0.000 2.357 275 H HA -0.143 4.413 4.556 -0.000 0.000 0.301 275 H C 1.892 177.281 175.328 0.101 0.000 1.082 275 H CA 1.944 58.057 56.048 0.108 0.000 1.342 275 H CB -0.811 29.091 29.762 0.235 0.000 1.389 275 H HN 0.637 nan 8.280 nan 0.000 0.511 276 E N 0.984 120.828 120.200 -0.595 0.000 2.158 276 E HA -0.068 4.282 4.350 -0.000 0.000 0.191 276 E C 1.737 178.289 176.600 -0.080 0.000 0.982 276 E CA 1.062 57.272 56.400 -0.318 0.000 0.823 276 E CB 0.178 29.599 29.700 -0.464 0.000 0.766 276 E HN 0.415 nan 8.360 nan 0.000 0.468 277 T N 0.009 114.491 114.554 -0.120 0.000 2.788 277 T HA -0.128 4.222 4.350 -0.000 0.000 0.268 277 T C 1.762 176.438 174.700 -0.041 0.000 1.044 277 T CA 1.659 63.717 62.100 -0.071 0.000 1.139 277 T CB -0.386 68.428 68.868 -0.090 0.000 0.867 277 T HN 0.227 nan 8.240 nan 0.000 0.454 278 T N 1.018 115.563 114.554 -0.014 0.000 2.737 278 T HA -0.099 4.251 4.350 -0.000 0.000 0.265 278 T C 1.617 176.308 174.700 -0.015 0.000 1.038 278 T CA 1.236 63.333 62.100 -0.005 0.000 1.144 278 T CB -0.531 68.361 68.868 0.041 0.000 0.866 278 T HN 0.477 nan 8.240 nan 0.000 0.434 279 Y N 2.489 122.752 120.300 -0.061 0.000 2.128 279 Y HA -0.213 4.337 4.550 -0.000 0.000 0.284 279 Y C 2.028 177.888 175.900 -0.067 0.000 1.154 279 Y CA 1.562 59.633 58.100 -0.048 0.000 1.149 279 Y CB -0.805 37.663 38.460 0.014 0.000 0.976 279 Y HN 0.285 nan 8.280 nan 0.000 0.505 280 N N -0.768 117.862 118.700 -0.118 0.000 2.120 280 N HA -0.194 4.546 4.740 -0.000 0.000 0.188 280 N C 1.971 177.361 175.510 -0.200 0.000 1.024 280 N CA 1.329 54.266 53.050 -0.188 0.000 0.852 280 N CB -0.291 38.161 38.487 -0.057 0.000 1.003 280 N HN 0.215 nan 8.380 nan 0.000 0.424 281 S N 0.963 116.573 115.700 -0.150 0.000 2.353 281 S HA -0.109 4.361 4.470 -0.000 0.000 0.222 281 S C 1.972 176.455 174.600 -0.196 0.000 1.035 281 S CA 0.908 59.020 58.200 -0.147 0.000 1.025 281 S CB -0.295 62.837 63.200 -0.114 0.000 0.902 281 S HN 0.244 nan 8.310 nan 0.000 0.440 282 I N 1.461 121.872 120.570 -0.264 0.000 2.151 282 I HA -0.227 3.943 4.170 -0.000 0.000 0.243 282 I C 2.081 178.029 176.117 -0.281 0.000 1.080 282 I CA 1.091 62.200 61.300 -0.318 0.000 1.339 282 I CB -0.342 37.342 38.000 -0.527 0.000 1.039 282 I HN 0.314 nan 8.210 nan 0.000 0.409 283 M N 0.102 119.483 119.600 -0.366 0.000 2.549 283 M HA -0.118 4.362 4.480 -0.000 0.000 0.260 283 M C 1.715 177.920 176.300 -0.157 0.000 1.076 283 M CA 1.393 56.519 55.300 -0.290 0.000 1.090 283 M CB -0.984 31.372 32.600 -0.407 0.000 1.418 283 M HN 0.182 nan 8.290 nan 0.000 0.486 284 K N -0.799 119.524 120.400 -0.129 0.000 2.444 284 K HA 0.094 4.414 4.320 -0.000 0.000 0.193 284 K C 0.448 177.059 176.600 0.017 0.000 1.024 284 K CA -0.134 56.130 56.287 -0.038 0.000 1.077 284 K CB 0.288 32.778 32.500 -0.016 0.000 0.833 284 K HN 0.248 nan 8.250 nan 0.000 0.517 285 C N 1.320 120.598 119.300 -0.036 0.000 2.362 285 C HA 0.169 4.629 4.460 -0.000 0.000 0.363 285 C C 0.414 175.395 174.990 -0.015 0.000 1.220 285 C CA -1.393 57.628 59.018 0.005 0.000 2.379 285 C CB 0.790 28.498 27.740 -0.052 0.000 2.351 285 C HN 0.432 nan 8.230 nan 0.000 0.582 286 D N 0.622 121.008 120.400 -0.023 0.000 2.493 286 D HA -0.048 4.592 4.640 -0.000 0.000 0.240 286 D C 0.994 177.268 176.300 -0.044 0.000 1.142 286 D CA 0.238 54.209 54.000 -0.049 0.000 0.872 286 D CB 0.843 41.591 40.800 -0.087 0.000 1.173 286 D HN 0.360 nan 8.370 nan 0.000 0.467 287 V N 3.628 123.526 119.914 -0.026 0.000 2.453 287 V HA -0.247 3.873 4.120 -0.000 0.000 0.252 287 V C 1.198 177.294 176.094 0.003 0.000 1.068 287 V CA 2.245 64.544 62.300 -0.003 0.000 1.070 287 V CB -0.362 31.464 31.823 0.005 0.000 0.664 287 V HN 0.580 nan 8.190 nan 0.000 0.461 288 D N 0.112 120.503 120.400 -0.016 0.000 2.350 288 D HA -0.036 4.604 4.640 -0.000 0.000 0.216 288 D C 1.657 177.956 176.300 -0.002 0.000 0.968 288 D CA 1.687 55.683 54.000 -0.006 0.000 0.894 288 D CB -0.094 40.693 40.800 -0.021 0.000 0.909 288 D HN 0.799 nan 8.370 nan 0.000 0.520 289 I N -3.192 117.361 120.570 -0.028 0.000 4.018 289 I HA 0.223 4.393 4.170 -0.000 0.000 0.337 289 I C 1.748 177.892 176.117 0.045 0.000 1.327 289 I CA -0.315 60.990 61.300 0.007 0.000 1.100 289 I CB 0.305 38.262 38.000 -0.072 0.000 1.025 289 I HN -0.298 nan 8.210 nan 0.000 0.396 290 R N 2.057 122.582 120.500 0.042 0.000 2.091 290 R HA -0.162 4.178 4.340 -0.000 0.000 0.238 290 R C 2.169 178.575 176.300 0.176 0.000 1.136 290 R CA 1.785 57.920 56.100 0.059 0.000 0.959 290 R CB -0.378 29.976 30.300 0.091 0.000 0.856 290 R HN 0.414 nan 8.270 nan 0.000 0.437 291 K N 0.929 121.441 120.400 0.188 0.000 2.074 291 K HA -0.193 4.127 4.320 -0.000 0.000 0.209 291 K C 1.107 177.810 176.600 0.171 0.000 1.048 291 K CA 1.988 58.394 56.287 0.197 0.000 0.926 291 K CB 0.031 32.604 32.500 0.122 0.000 0.713 291 K HN 0.068 nan 8.250 nan 0.000 0.444 292 D N 0.073 120.551 120.400 0.129 0.000 2.347 292 D HA -0.064 4.576 4.640 -0.000 0.000 0.215 292 D C 1.574 177.931 176.300 0.095 0.000 0.976 292 D CA 0.408 54.476 54.000 0.113 0.000 0.884 292 D CB 0.255 41.128 40.800 0.121 0.000 0.915 292 D HN 0.140 nan 8.370 nan 0.000 0.526 293 L N -0.421 120.845 121.223 0.071 0.000 2.102 293 L HA -0.049 4.291 4.340 -0.000 0.000 0.202 293 L C 1.936 178.817 176.870 0.019 0.000 1.076 293 L CA 1.226 56.062 54.840 -0.006 0.000 0.761 293 L CB -1.139 40.857 42.059 -0.105 0.000 0.921 293 L HN 0.026 nan 8.230 nan 0.000 0.444 294 Y N -0.063 120.267 120.300 0.049 0.000 2.274 294 Y HA -0.112 4.438 4.550 -0.000 0.000 0.290 294 Y C 2.370 178.300 175.900 0.051 0.000 1.145 294 Y CA 1.420 59.554 58.100 0.056 0.000 1.203 294 Y CB -0.769 37.727 38.460 0.061 0.000 0.984 294 Y HN 0.201 nan 8.280 nan 0.000 0.533 295 G N -1.120 107.804 108.800 0.206 0.000 2.813 295 G HA2 -0.093 3.866 3.960 -0.000 0.000 0.209 295 G HA3 -0.093 3.866 3.960 -0.000 0.000 0.209 295 G C 0.598 175.555 174.900 0.094 0.000 1.150 295 G CA 0.159 45.337 45.100 0.130 0.000 0.785 295 G HN 0.267 nan 8.290 nan 0.000 0.535 296 N N 0.699 119.451 118.700 0.086 0.000 2.664 296 N HA 0.131 4.871 4.740 -0.000 0.000 0.287 296 N C -0.897 174.641 175.510 0.047 0.000 1.869 296 N CA -0.125 52.961 53.050 0.059 0.000 0.832 296 N CB 2.009 40.525 38.487 0.047 0.000 1.293 296 N HN -0.107 nan 8.380 nan 0.000 0.498 297 V N 1.646 121.596 119.914 0.060 0.000 2.370 297 V HA 0.182 4.302 4.120 -0.000 0.000 0.257 297 V C 0.615 176.736 176.094 0.046 0.000 1.064 297 V CA -0.344 61.987 62.300 0.052 0.000 0.975 297 V CB 0.869 32.738 31.823 0.077 0.000 1.067 297 V HN 0.006 nan 8.190 nan 0.000 0.485 298 V N 7.121 127.053 119.914 0.030 0.000 2.407 298 V HA 0.376 4.496 4.120 -0.000 0.000 0.278 298 V C 0.194 176.303 176.094 0.026 0.000 1.037 298 V CA -0.428 61.889 62.300 0.027 0.000 0.900 298 V CB 1.511 33.344 31.823 0.016 0.000 0.983 298 V HN 0.610 nan 8.190 nan 0.000 0.459 299 L N 4.211 125.454 121.223 0.034 0.000 2.312 299 L HA 0.661 5.001 4.340 -0.000 0.000 0.281 299 L C 0.268 177.150 176.870 0.020 0.000 1.070 299 L CA 0.203 55.062 54.840 0.032 0.000 0.805 299 L CB 1.644 43.731 42.059 0.048 0.000 1.174 299 L HN 0.717 nan 8.230 nan 0.000 0.434 300 S N 1.234 116.942 115.700 0.014 0.000 2.588 300 S HA 0.891 5.361 4.470 -0.000 0.000 0.275 300 S C -0.498 174.101 174.600 -0.001 0.000 1.130 300 S CA 0.231 58.435 58.200 0.007 0.000 0.855 300 S CB 1.918 65.123 63.200 0.009 0.000 1.116 300 S HN 1.136 nan 8.310 nan 0.000 0.472 301 G N 1.225 110.016 108.800 -0.014 0.000 2.690 301 G HA2 0.134 4.094 3.960 -0.000 0.000 0.686 301 G HA3 0.134 4.094 3.960 -0.000 0.000 0.686 301 G C 0.763 175.624 174.900 -0.065 0.000 1.277 301 G CA -0.037 45.047 45.100 -0.028 0.000 0.799 301 G HN 1.587 nan 8.290 nan 0.000 0.613 302 G N -0.860 107.888 108.800 -0.085 0.000 2.442 302 G HA2 0.002 3.962 3.960 -0.000 0.000 0.219 302 G HA3 0.002 3.962 3.960 -0.000 0.000 0.219 302 G C 1.668 176.476 174.900 -0.153 0.000 1.141 302 G CA 2.254 47.274 45.100 -0.133 0.000 0.763 302 G HN 1.378 nan 8.290 nan 0.000 0.554 303 T N 0.580 115.084 114.554 -0.083 0.000 3.148 303 T HA 0.038 4.388 4.350 -0.000 0.000 0.253 303 T C 2.261 176.994 174.700 0.056 0.000 1.134 303 T CA 1.370 63.454 62.100 -0.026 0.000 1.051 303 T CB -0.127 68.772 68.868 0.053 0.000 0.959 303 T HN 0.531 nan 8.240 nan 0.000 0.525 304 T N -0.966 113.589 114.554 0.001 0.000 3.163 304 T HA 0.231 4.581 4.350 -0.000 0.000 0.252 304 T C 1.509 176.225 174.700 0.026 0.000 1.056 304 T CA -0.236 61.902 62.100 0.062 0.000 0.947 304 T CB -0.212 68.681 68.868 0.042 0.000 1.016 304 T HN 0.068 nan 8.240 nan 0.000 0.554 305 M N 0.620 120.149 119.600 -0.118 0.000 2.556 305 M HA 0.359 4.839 4.480 -0.000 0.000 0.245 305 M C -0.193 176.032 176.300 -0.125 0.000 1.128 305 M CA -0.492 54.719 55.300 -0.148 0.000 1.069 305 M CB -1.054 31.416 32.600 -0.217 0.000 1.469 305 M HN 0.286 nan 8.290 nan 0.000 0.494 306 F N 2.272 122.254 119.950 0.053 0.000 2.608 306 F HA 0.071 4.598 4.527 -0.000 0.000 0.380 306 F C -1.571 174.296 175.800 0.112 0.000 1.083 306 F CA -1.460 56.596 58.000 0.093 0.000 1.266 306 F CB -0.500 38.568 39.000 0.112 0.000 1.076 306 F HN -0.017 nan 8.300 nan 0.000 0.574 307 P HA 0.100 nan 4.420 nan 0.000 0.266 307 P C 0.709 178.170 177.300 0.267 0.000 1.195 307 P CA 1.061 64.296 63.100 0.225 0.000 0.768 307 P CB 0.676 32.491 31.700 0.190 0.000 0.838 308 G N 2.575 111.482 108.800 0.180 0.000 2.225 308 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.254 308 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.254 308 G C 0.936 175.924 174.900 0.148 0.000 0.988 308 G CA 0.254 45.448 45.100 0.157 0.000 0.625 308 G HN 0.562 nan 8.290 nan 0.000 0.527 309 I N 0.988 121.678 120.570 0.201 0.000 2.394 309 I HA 0.130 4.300 4.170 -0.000 0.000 0.251 309 I C 2.876 179.104 176.117 0.185 0.000 1.136 309 I CA 2.055 63.495 61.300 0.234 0.000 1.425 309 I CB -0.184 37.990 38.000 0.291 0.000 1.079 309 I HN 0.368 nan 8.210 nan 0.000 0.425 310 A N 0.301 123.201 122.820 0.134 0.000 1.873 310 A HA -0.227 4.093 4.320 -0.000 0.000 0.215 310 A C 1.941 179.573 177.584 0.080 0.000 1.186 310 A CA 1.989 54.089 52.037 0.105 0.000 0.616 310 A CB -0.680 18.368 19.000 0.081 0.000 0.823 310 A HN 0.420 nan 8.150 nan 0.000 0.442 311 D N -0.707 119.728 120.400 0.058 0.000 2.117 311 D HA -0.150 4.490 4.640 -0.000 0.000 0.197 311 D C 2.105 178.400 176.300 -0.008 0.000 0.987 311 D CA 1.547 55.562 54.000 0.025 0.000 0.829 311 D CB -0.265 40.544 40.800 0.014 0.000 0.961 311 D HN 0.368 nan 8.370 nan 0.000 0.460 312 R N 0.244 120.721 120.500 -0.038 0.000 2.075 312 R HA -0.013 4.327 4.340 -0.000 0.000 0.232 312 R C 2.149 178.390 176.300 -0.098 0.000 1.126 312 R CA 0.979 56.971 56.100 -0.179 0.000 0.963 312 R CB -0.380 29.665 30.300 -0.424 0.000 0.858 312 R HN 0.050 nan 8.270 nan 0.000 0.435 313 M N 0.886 120.540 119.600 0.089 0.000 2.117 313 M HA -0.157 4.323 4.480 -0.000 0.000 0.262 313 M C 1.980 178.354 176.300 0.122 0.000 1.065 313 M CA 1.460 56.877 55.300 0.195 0.000 1.114 313 M CB -1.247 31.486 32.600 0.223 0.000 1.361 313 M HN 0.336 nan 8.290 nan 0.000 0.408 314 N N 1.093 119.841 118.700 0.080 0.000 2.069 314 N HA -0.221 4.519 4.740 -0.000 0.000 0.191 314 N C 1.705 177.239 175.510 0.040 0.000 1.031 314 N CA 1.690 54.779 53.050 0.065 0.000 0.852 314 N CB -0.132 38.383 38.487 0.046 0.000 1.018 314 N HN 0.414 nan 8.380 nan 0.000 0.423 315 K N 0.589 120.989 120.400 0.001 0.000 2.057 315 K HA -0.108 4.212 4.320 -0.000 0.000 0.207 315 K C 1.631 178.223 176.600 -0.013 0.000 1.049 315 K CA 1.128 57.401 56.287 -0.024 0.000 0.931 315 K CB 0.036 32.495 32.500 -0.068 0.000 0.714 315 K HN 0.109 nan 8.250 nan 0.000 0.440 316 E N 0.879 121.073 120.200 -0.010 0.000 2.106 316 E HA -0.144 4.206 4.350 -0.000 0.000 0.192 316 E C 2.140 178.810 176.600 0.118 0.000 0.984 316 E CA 0.839 57.263 56.400 0.040 0.000 0.806 316 E CB -0.085 29.630 29.700 0.025 0.000 0.750 316 E HN 0.395 nan 8.360 nan 0.000 0.458 317 L N 0.619 121.930 121.223 0.147 0.000 2.072 317 L HA -0.111 4.229 4.340 -0.000 0.000 0.205 317 L C 2.476 179.408 176.870 0.102 0.000 1.079 317 L CA 1.166 56.121 54.840 0.192 0.000 0.752 317 L CB -0.548 41.675 42.059 0.273 0.000 0.906 317 L HN 0.099 nan 8.230 nan 0.000 0.436 318 T N 0.115 114.701 114.554 0.052 0.000 2.699 318 T HA -0.239 4.111 4.350 -0.000 0.000 0.268 318 T C 1.913 176.600 174.700 -0.023 0.000 1.036 318 T CA 1.532 63.629 62.100 -0.004 0.000 1.147 318 T CB -0.234 68.630 68.868 -0.007 0.000 0.862 318 T HN 0.461 nan 8.240 nan 0.000 0.446 319 A N 0.527 123.339 122.820 -0.013 0.000 2.015 319 A HA 0.129 4.449 4.320 -0.000 0.000 0.219 319 A C 2.210 179.757 177.584 -0.061 0.000 1.163 319 A CA 0.960 52.978 52.037 -0.031 0.000 0.646 319 A CB -0.574 18.412 19.000 -0.024 0.000 0.806 319 A HN 0.483 nan 8.150 nan 0.000 0.448 320 L N -1.051 120.126 121.223 -0.077 0.000 2.209 320 L HA 0.151 4.491 4.340 -0.000 0.000 0.207 320 L C 1.537 178.313 176.870 -0.156 0.000 1.094 320 L CA 0.398 55.099 54.840 -0.232 0.000 0.790 320 L CB -0.267 41.490 42.059 -0.504 0.000 0.932 320 L HN 0.382 nan 8.230 nan 0.000 0.447 321 A N -0.409 122.385 122.820 -0.043 0.000 2.264 321 A HA 0.565 4.885 4.320 -0.000 0.000 0.304 321 A C -2.269 175.265 177.584 -0.083 0.000 1.100 321 A CA -1.396 50.612 52.037 -0.048 0.000 0.839 321 A CB -0.241 18.539 19.000 -0.367 0.000 1.121 321 A HN -0.098 nan 8.150 nan 0.000 0.496 322 P HA 0.019 nan 4.420 nan 0.000 0.265 322 P C 0.999 178.251 177.300 -0.081 0.000 1.187 322 P CA 0.647 63.714 63.100 -0.056 0.000 0.766 322 P CB 0.656 32.334 31.700 -0.036 0.000 0.820 323 S N 1.100 116.769 115.700 -0.052 0.000 2.440 323 S HA -0.171 4.299 4.470 -0.000 0.000 0.238 323 S C 1.383 175.951 174.600 -0.052 0.000 1.010 323 S CA 1.772 59.942 58.200 -0.050 0.000 0.972 323 S CB -1.481 61.700 63.200 -0.032 0.000 0.774 323 S HN 0.592 nan 8.310 nan 0.000 0.501 324 T N -1.413 113.111 114.554 -0.050 0.000 3.129 324 T HA 0.341 4.691 4.350 -0.000 0.000 0.251 324 T C 0.402 175.066 174.700 -0.060 0.000 1.117 324 T CA -0.233 61.842 62.100 -0.042 0.000 1.034 324 T CB -0.480 68.372 68.868 -0.027 0.000 0.968 324 T HN 0.375 nan 8.240 nan 0.000 0.526 325 M N 2.801 122.336 119.600 -0.109 0.000 2.228 325 M HA 0.276 4.756 4.480 -0.000 0.000 0.351 325 M C 0.044 176.276 176.300 -0.113 0.000 1.233 325 M CA -0.611 54.595 55.300 -0.157 0.000 1.129 325 M CB 0.533 32.910 32.600 -0.371 0.000 1.604 325 M HN 0.011 nan 8.290 nan 0.000 0.457 326 K N 5.992 126.360 120.400 -0.053 0.000 2.285 326 K HA 0.325 4.645 4.320 -0.000 0.000 0.286 326 K C -1.361 175.252 176.600 0.021 0.000 1.072 326 K CA -0.431 55.850 56.287 -0.011 0.000 0.913 326 K CB 0.358 32.867 32.500 0.015 0.000 1.067 326 K HN 0.670 nan 8.250 nan 0.000 0.479 327 I N 3.973 124.559 120.570 0.027 0.000 2.412 327 I HA 0.344 4.514 4.170 -0.000 0.000 0.296 327 I C -0.223 175.942 176.117 0.081 0.000 0.987 327 I CA -0.585 60.767 61.300 0.086 0.000 1.180 327 I CB 1.414 39.462 38.000 0.080 0.000 1.340 327 I HN 0.628 nan 8.210 nan 0.000 0.455 328 K N 6.194 126.655 120.400 0.101 0.000 2.578 328 K HA 0.480 4.800 4.320 -0.000 0.000 0.250 328 K C -1.452 175.198 176.600 0.083 0.000 0.955 328 K CA -0.592 55.742 56.287 0.078 0.000 0.825 328 K CB 1.753 34.292 32.500 0.065 0.000 1.151 328 K HN 0.354 nan 8.250 nan 0.000 0.432 329 I N 5.861 126.476 120.570 0.075 0.000 2.315 329 I HA 0.310 4.479 4.170 -0.000 0.000 0.291 329 I C -0.015 176.138 176.117 0.060 0.000 1.006 329 I CA -0.775 60.569 61.300 0.075 0.000 1.265 329 I CB 0.734 38.784 38.000 0.083 0.000 1.387 329 I HN 0.509 nan 8.210 nan 0.000 0.475 330 I N 5.588 126.191 120.570 0.054 0.000 2.339 330 I HA 0.515 4.685 4.170 -0.000 0.000 0.290 330 I C 0.331 176.474 176.117 0.043 0.000 0.994 330 I CA -0.078 61.249 61.300 0.045 0.000 1.191 330 I CB 1.761 39.785 38.000 0.040 0.000 1.343 330 I HN 0.688 nan 8.210 nan 0.000 0.458 331 A N 7.691 130.536 122.820 0.041 0.000 2.893 331 A HA 0.678 4.998 4.320 -0.000 0.000 0.333 331 A C -2.566 175.035 177.584 0.029 0.000 1.152 331 A CA -1.356 50.704 52.037 0.038 0.000 0.782 331 A CB -0.329 18.700 19.000 0.049 0.000 1.108 331 A HN 0.400 nan 8.150 nan 0.000 0.469 332 P HA 0.120 nan 4.420 nan 0.000 0.265 332 P C -1.817 175.491 177.300 0.012 0.000 1.193 332 P CA -0.872 62.242 63.100 0.023 0.000 0.765 332 P CB 0.586 32.303 31.700 0.028 0.000 0.823 333 P HA -0.176 nan 4.420 nan 0.000 0.219 333 P C 0.875 178.164 177.300 -0.019 0.000 1.146 333 P CA 1.459 64.558 63.100 -0.001 0.000 0.808 333 P CB -0.012 31.693 31.700 0.009 0.000 0.779 334 E N 1.212 121.413 120.200 0.002 0.000 2.403 334 E HA -0.070 4.280 4.350 -0.000 0.000 0.188 334 E C 1.535 178.117 176.600 -0.029 0.000 1.056 334 E CA -0.099 56.302 56.400 0.001 0.000 0.892 334 E CB -0.650 29.098 29.700 0.081 0.000 1.049 334 E HN 0.351 nan 8.360 nan 0.000 0.465 335 R N 1.281 121.756 120.500 -0.042 0.000 2.241 335 R HA -0.039 4.301 4.340 -0.000 0.000 0.224 335 R C 1.533 177.782 176.300 -0.085 0.000 1.101 335 R CA 0.781 56.861 56.100 -0.033 0.000 0.995 335 R CB -0.423 29.867 30.300 -0.017 0.000 0.870 335 R HN 0.001 nan 8.270 nan 0.000 0.463 336 K N 0.149 120.414 120.400 -0.226 0.000 2.152 336 K HA -0.143 4.177 4.320 -0.000 0.000 0.206 336 K C 0.467 176.927 176.600 -0.234 0.000 1.048 336 K CA 1.483 57.558 56.287 -0.352 0.000 0.933 336 K CB -0.038 32.022 32.500 -0.733 0.000 0.721 336 K HN 0.309 nan 8.250 nan 0.000 0.447 337 Y N -0.505 119.821 120.300 0.043 0.000 2.584 337 Y HA 0.234 4.784 4.550 -0.000 0.000 0.254 337 Y C 1.705 177.693 175.900 0.147 0.000 1.177 337 Y CA -0.727 57.431 58.100 0.098 0.000 1.216 337 Y CB 0.122 38.629 38.460 0.079 0.000 1.172 337 Y HN -0.092 nan 8.280 nan 0.000 0.529 338 S N -0.093 115.723 115.700 0.193 0.000 2.374 338 S HA -0.182 4.288 4.470 -0.000 0.000 0.227 338 S C 2.234 176.914 174.600 0.132 0.000 1.037 338 S CA 1.730 60.015 58.200 0.142 0.000 1.024 338 S CB -0.463 62.778 63.200 0.069 0.000 0.861 338 S HN 0.292 nan 8.310 nan 0.000 0.456 339 V N 0.127 120.119 119.914 0.130 0.000 2.255 339 V HA -0.225 3.895 4.120 -0.000 0.000 0.247 339 V C 1.854 178.005 176.094 0.095 0.000 1.051 339 V CA 2.042 64.392 62.300 0.084 0.000 1.018 339 V CB -0.753 31.122 31.823 0.087 0.000 0.641 339 V HN 0.696 nan 8.190 nan 0.000 0.445 340 W N 0.521 121.850 121.300 0.048 0.000 2.333 340 W HA -0.219 4.441 4.660 -0.000 0.000 0.316 340 W C 2.297 178.824 176.519 0.014 0.000 1.215 340 W CA 2.169 59.526 57.345 0.021 0.000 1.278 340 W CB -0.275 29.188 29.460 0.005 0.000 1.154 340 W HN 0.190 nan 8.180 nan 0.000 0.486 341 I N 0.647 121.402 120.570 0.308 0.000 2.163 341 I HA -0.275 3.895 4.170 -0.000 0.000 0.243 341 I C 2.677 178.747 176.117 -0.078 0.000 1.085 341 I CA 1.658 63.054 61.300 0.159 0.000 1.347 341 I CB -1.413 36.735 38.000 0.246 0.000 1.044 341 I HN 0.217 nan 8.210 nan 0.000 0.408 342 G N 0.578 109.351 108.800 -0.046 0.000 2.440 342 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.218 342 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.218 342 G C 1.735 176.524 174.900 -0.184 0.000 1.154 342 G CA 0.911 45.972 45.100 -0.065 0.000 0.767 342 G HN 0.513 nan 8.290 nan 0.000 0.552 343 G N 0.197 108.822 108.800 -0.291 0.000 2.422 343 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.218 343 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.218 343 G C 2.085 176.675 174.900 -0.516 0.000 1.146 343 G CA 1.599 46.457 45.100 -0.403 0.000 0.769 343 G HN 0.527 nan 8.290 nan 0.000 0.547 344 S N -0.044 115.268 115.700 -0.646 0.000 2.368 344 S HA -0.008 4.462 4.470 -0.000 0.000 0.224 344 S C 2.390 176.806 174.600 -0.307 0.000 1.029 344 S CA 0.915 58.772 58.200 -0.572 0.000 0.988 344 S CB -0.233 62.576 63.200 -0.652 0.000 0.838 344 S HN 0.376 nan 8.310 nan 0.000 0.462 345 I N 0.902 121.320 120.570 -0.253 0.000 2.163 345 I HA -0.115 4.055 4.170 -0.000 0.000 0.240 345 I C 2.365 178.319 176.117 -0.271 0.000 1.081 345 I CA 0.857 62.045 61.300 -0.186 0.000 1.353 345 I CB -0.438 37.487 38.000 -0.125 0.000 1.054 345 I HN 0.320 nan 8.210 nan 0.000 0.407 346 L N 1.573 122.577 121.223 -0.364 0.000 1.971 346 L HA -0.222 4.118 4.340 -0.000 0.000 0.215 346 L C 2.502 178.828 176.870 -0.908 0.000 1.072 346 L CA 2.400 56.885 54.840 -0.592 0.000 0.758 346 L CB -0.846 40.833 42.059 -0.633 0.000 0.889 346 L HN 0.220 nan 8.230 nan 0.000 0.433 347 A N -2.019 120.281 122.820 -0.866 0.000 2.125 347 A HA -0.113 4.207 4.320 -0.000 0.000 0.219 347 A C 2.255 179.733 177.584 -0.176 0.000 1.156 347 A CA 1.641 53.268 52.037 -0.683 0.000 0.671 347 A CB -0.652 18.198 19.000 -0.249 0.000 0.794 347 A HN 0.559 nan 8.150 nan 0.000 0.459 348 S N -0.507 115.097 115.700 -0.160 0.000 2.528 348 S HA 0.230 4.700 4.470 -0.000 0.000 0.219 348 S C 0.556 175.154 174.600 -0.003 0.000 0.985 348 S CA -0.277 57.907 58.200 -0.026 0.000 0.914 348 S CB -0.270 62.909 63.200 -0.034 0.000 0.776 348 S HN 0.499 nan 8.310 nan 0.000 0.526 349 L N 2.550 123.743 121.223 -0.049 0.000 2.453 349 L HA 0.085 4.425 4.340 -0.000 0.000 0.272 349 L C 1.771 178.681 176.870 0.067 0.000 1.182 349 L CA -0.383 54.453 54.840 -0.007 0.000 0.858 349 L CB 0.407 42.439 42.059 -0.044 0.000 1.120 349 L HN 0.257 nan 8.230 nan 0.000 0.474 350 S N 0.073 115.800 115.700 0.046 0.000 2.420 350 S HA -0.191 4.279 4.470 -0.000 0.000 0.237 350 S C 1.501 176.142 174.600 0.068 0.000 1.023 350 S CA 1.473 59.708 58.200 0.059 0.000 0.991 350 S CB -0.624 62.596 63.200 0.034 0.000 0.792 350 S HN 0.877 nan 8.310 nan 0.000 0.488 351 T N -2.850 111.739 114.554 0.059 0.000 3.129 351 T HA 0.264 4.614 4.350 -0.000 0.000 0.251 351 T C 1.043 175.783 174.700 0.067 0.000 1.117 351 T CA -0.206 61.923 62.100 0.049 0.000 1.034 351 T CB -0.552 68.329 68.868 0.023 0.000 0.968 351 T HN 0.281 nan 8.240 nan 0.000 0.526 352 F N 2.006 121.906 119.950 -0.083 0.000 2.558 352 F HA 0.166 4.693 4.527 -0.000 0.000 0.298 352 F C 2.330 178.061 175.800 -0.114 0.000 1.119 352 F CA 0.034 57.921 58.000 -0.188 0.000 1.451 352 F CB -0.354 38.471 39.000 -0.292 0.000 1.091 352 F HN 0.125 nan 8.300 nan 0.000 0.563 353 Q N 0.416 120.257 119.800 0.068 0.000 2.118 353 Q HA -0.272 4.068 4.340 -0.000 0.000 0.211 353 Q C 1.876 177.945 176.000 0.115 0.000 0.998 353 Q CA 2.223 58.138 55.803 0.186 0.000 0.872 353 Q CB -0.414 28.408 28.738 0.139 0.000 0.925 353 Q HN 0.326 nan 8.270 nan 0.000 0.414 354 Q N -1.542 118.235 119.800 -0.039 0.000 2.432 354 Q HA 0.069 4.409 4.340 -0.000 0.000 0.205 354 Q C 1.606 177.536 176.000 -0.117 0.000 0.945 354 Q CA 0.510 56.296 55.803 -0.028 0.000 0.924 354 Q CB 0.174 28.902 28.738 -0.016 0.000 1.016 354 Q HN 0.497 nan 8.270 nan 0.000 0.503 355 M N -1.437 117.910 119.600 -0.422 0.000 2.288 355 M HA -0.031 4.449 4.480 -0.000 0.000 0.266 355 M C 0.386 176.469 176.300 -0.361 0.000 1.072 355 M CA 0.269 55.237 55.300 -0.553 0.000 1.132 355 M CB -0.760 31.059 32.600 -1.303 0.000 1.386 355 M HN 0.096 nan 8.290 nan 0.000 0.432 356 W N 1.493 122.603 121.300 -0.317 0.000 2.187 356 W HA 0.095 4.755 4.660 -0.000 0.000 0.348 356 W C 0.307 176.899 176.519 0.123 0.000 1.282 356 W CA -0.410 56.944 57.345 0.016 0.000 1.271 356 W CB 0.046 29.522 29.460 0.027 0.000 1.170 356 W HN -0.008 nan 8.180 nan 0.000 0.583 357 I N 3.257 124.134 120.570 0.512 0.000 2.352 357 I HA 0.068 4.238 4.170 -0.000 0.000 0.290 357 I C 0.717 177.103 176.117 0.448 0.000 1.036 357 I CA -0.350 61.184 61.300 0.391 0.000 1.336 357 I CB 0.269 38.517 38.000 0.412 0.000 1.407 357 I HN 0.347 nan 8.210 nan 0.000 0.497 358 S N 4.997 120.865 115.700 0.280 0.000 2.669 358 S HA 0.268 4.738 4.470 -0.000 0.000 0.270 358 S C 0.933 175.582 174.600 0.083 0.000 1.225 358 S CA -0.738 57.600 58.200 0.230 0.000 0.991 358 S CB 1.836 65.136 63.200 0.167 0.000 0.987 358 S HN 0.625 nan 8.310 nan 0.000 0.552 359 K N 0.790 121.249 120.400 0.099 0.000 2.063 359 K HA -0.198 4.122 4.320 -0.000 0.000 0.208 359 K C 1.957 178.493 176.600 -0.107 0.000 1.048 359 K CA 2.222 58.441 56.287 -0.114 0.000 0.928 359 K CB -1.153 31.402 32.500 0.092 0.000 0.713 359 K HN 0.910 nan 8.250 nan 0.000 0.442 360 H N 0.367 119.398 119.070 -0.065 0.000 2.319 360 H HA -0.049 4.508 4.556 0.000 0.000 0.299 360 H C 1.534 176.812 175.328 -0.083 0.000 1.092 360 H CA 2.447 58.461 56.048 -0.057 0.000 1.302 360 H CB 0.021 29.767 29.762 -0.027 0.000 1.373 360 H HN 0.454 nan 8.280 nan 0.000 0.497 361 E N -1.048 119.105 120.200 -0.078 0.000 2.110 361 E HA -0.213 4.137 4.350 -0.000 0.000 0.193 361 E C 1.797 178.265 176.600 -0.221 0.000 0.988 361 E CA 1.098 57.419 56.400 -0.132 0.000 0.804 361 E CB -0.227 29.475 29.700 0.004 0.000 0.745 361 E HN 0.570 nan 8.360 nan 0.000 0.458 362 Y N 2.095 122.125 120.300 -0.451 0.000 2.163 362 Y HA -0.210 4.339 4.550 -0.000 0.000 0.288 362 Y C 1.718 177.394 175.900 -0.373 0.000 1.136 362 Y CA 1.706 59.482 58.100 -0.540 0.000 1.147 362 Y CB -0.013 37.731 38.460 -1.193 0.000 0.987 362 Y HN -0.058 nan 8.280 nan 0.000 0.509 363 D N 0.219 120.446 120.400 -0.290 0.000 2.182 363 D HA -0.176 4.464 4.640 -0.000 0.000 0.201 363 D C 1.866 177.962 176.300 -0.340 0.000 0.986 363 D CA 1.754 55.588 54.000 -0.277 0.000 0.847 363 D CB -0.145 40.555 40.800 -0.167 0.000 0.942 363 D HN 0.625 nan 8.370 nan 0.000 0.467 364 E N -0.007 119.963 120.200 -0.383 0.000 2.051 364 E HA 0.003 4.353 4.350 -0.000 0.000 0.189 364 E C 1.838 178.276 176.600 -0.270 0.000 0.979 364 E CA 0.820 57.031 56.400 -0.315 0.000 0.803 364 E CB 0.133 29.647 29.700 -0.310 0.000 0.761 364 E HN 0.052 nan 8.360 nan 0.000 0.451 365 S N -0.612 114.914 115.700 -0.290 0.000 2.502 365 S HA 0.287 4.757 4.470 -0.000 0.000 0.215 365 S C 0.642 175.049 174.600 -0.321 0.000 1.009 365 S CA 0.228 58.285 58.200 -0.240 0.000 0.908 365 S CB 1.118 64.216 63.200 -0.171 0.000 0.801 365 S HN 0.472 nan 8.310 nan 0.000 0.505 366 G N 1.954 110.414 108.800 -0.566 0.000 2.728 366 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.294 366 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.294 366 G C -2.588 172.045 174.900 -0.445 0.000 1.342 366 G CA -0.496 44.175 45.100 -0.715 0.000 0.866 366 G HN 0.101 nan 8.290 nan 0.000 0.534 367 P HA -0.073 nan 4.420 nan 0.000 0.218 367 P C 2.136 179.399 177.300 -0.062 0.000 1.148 367 P CA 2.476 65.633 63.100 0.096 0.000 0.822 367 P CB -0.126 31.641 31.700 0.113 0.000 0.784 368 S N -1.218 114.425 115.700 -0.096 0.000 2.595 368 S HA -0.113 4.357 4.470 -0.000 0.000 0.235 368 S C 1.732 176.226 174.600 -0.176 0.000 0.974 368 S CA 0.247 58.374 58.200 -0.122 0.000 0.942 368 S CB -1.445 61.794 63.200 0.064 0.000 0.766 368 S HN -0.037 nan 8.310 nan 0.000 0.536 369 I N 1.191 121.675 120.570 -0.144 0.000 2.614 369 I HA -0.009 4.161 4.170 -0.000 0.000 0.258 369 I C 2.157 178.192 176.117 -0.136 0.000 1.189 369 I CA 0.522 61.759 61.300 -0.105 0.000 1.462 369 I CB -0.432 37.533 38.000 -0.057 0.000 1.092 369 I HN 0.302 nan 8.210 nan 0.000 0.442 370 V N 0.808 120.573 119.914 -0.248 0.000 2.515 370 V HA -0.254 3.866 4.120 -0.000 0.000 0.250 370 V C 2.386 178.332 176.094 -0.247 0.000 1.058 370 V CA 1.897 64.053 62.300 -0.240 0.000 1.064 370 V CB -0.867 30.821 31.823 -0.224 0.000 0.675 370 V HN 0.521 nan 8.190 nan 0.000 0.461 371 H N -0.045 119.004 119.070 -0.036 0.000 2.524 371 H HA 0.024 4.580 4.556 -0.000 0.000 0.282 371 H C 2.358 177.595 175.328 -0.152 0.000 1.016 371 H CA 1.217 57.226 56.048 -0.065 0.000 1.270 371 H CB 0.013 29.744 29.762 -0.052 0.000 1.394 371 H HN 0.430 nan 8.280 nan 0.000 0.568 372 R N -0.056 120.391 120.500 -0.088 0.000 2.195 372 R HA 0.082 4.422 4.340 -0.000 0.000 0.197 372 R C 1.949 178.111 176.300 -0.229 0.000 0.990 372 R CA 0.092 56.068 56.100 -0.207 0.000 1.048 372 R CB 0.543 30.765 30.300 -0.129 0.000 0.997 372 R HN -0.033 nan 8.270 nan 0.000 0.502 373 K N -0.342 119.988 120.400 -0.116 0.000 2.262 373 K HA 0.158 4.478 4.320 -0.000 0.000 0.200 373 K C 0.093 176.684 176.600 -0.014 0.000 1.049 373 K CA 0.494 56.757 56.287 -0.040 0.000 0.979 373 K CB 0.703 33.205 32.500 0.003 0.000 0.773 373 K HN 0.079 nan 8.250 nan 0.000 0.474 374 C N 2.876 122.133 119.300 -0.071 0.000 2.621 374 C HA 0.437 4.897 4.460 -0.000 0.000 0.272 374 C C 0.141 175.196 174.990 0.109 0.000 1.119 374 C CA -1.354 57.591 59.018 -0.121 0.000 1.593 374 C CB -1.356 26.187 27.740 -0.329 0.000 1.749 374 C HN 0.291 nan 8.230 nan 0.000 0.420 375 F N 0.000 119.981 119.950 0.052 0.000 2.286 375 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 375 F CA 0.000 58.058 58.000 0.097 0.000 1.383 375 F CB 0.000 39.026 39.000 0.043 0.000 1.145 375 F HN 0.000 nan 8.300 nan 0.000 0.574