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 1c0f_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 LDFEAEMQTA ASSSALEKSY ELPDGQVITI DATA SEQUENCE GNERFRCPEA LFQPSFLGME SAGIHETTYN SIMKCDVDIR KDLYGNVVLS DATA SEQUENCE GGTTMFPGIA DRMNKELTAL APSTMKIKII APPERKYSVW IGGSILASLS DATA SEQUENCE TFQQMWISKE 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 0.000 176.232 176.300 -0.113 0.000 2.045 1 D CA 0.000 53.693 54.000 -0.513 0.000 0.868 1 D CB 0.000 40.232 40.800 -0.947 0.000 0.688 2 G N 2.216 110.993 108.800 -0.039 0.000 3.411 2 G HA2 0.225 4.185 3.960 0.000 0.000 0.241 2 G HA3 0.225 4.185 3.960 0.000 0.000 0.241 2 G C 0.173 175.093 174.900 0.034 0.000 3.906 2 G CA 0.074 45.205 45.100 0.053 0.000 0.435 2 G HN 0.572 nan 8.290 nan 0.000 0.284 3 E N 1.043 121.267 120.200 0.039 0.000 3.082 3 E HA -0.219 4.131 4.350 0.000 0.000 0.363 3 E C 0.790 177.411 176.600 0.036 0.000 1.483 3 E CA 1.001 57.423 56.400 0.037 0.000 1.912 3 E CB 0.377 30.107 29.700 0.049 0.000 0.871 3 E HN 0.352 nan 8.360 nan 0.000 0.463 4 D N -0.185 120.234 120.400 0.032 0.000 2.349 4 D HA -0.155 4.485 4.640 0.000 0.000 0.215 4 D C 0.522 176.830 176.300 0.015 0.000 1.075 4 D CA 1.732 55.744 54.000 0.020 0.000 0.934 4 D CB -0.170 40.644 40.800 0.022 0.000 1.234 4 D HN 0.156 nan 8.370 nan 0.000 0.492 5 V N 0.256 120.181 119.914 0.019 0.000 2.370 5 V HA 0.199 4.320 4.120 0.000 0.000 0.279 5 V C -0.930 175.201 176.094 0.062 0.000 1.029 5 V CA -0.622 61.677 62.300 -0.001 0.000 0.870 5 V CB 1.368 33.160 31.823 -0.052 0.000 0.984 5 V HN 0.134 nan 8.190 nan 0.000 0.451 6 Q N 5.901 125.779 119.800 0.131 0.000 2.323 6 Q HA 0.586 4.926 4.340 0.000 0.000 0.257 6 Q C -0.055 176.103 176.000 0.263 0.000 1.022 6 Q CA 0.347 56.292 55.803 0.236 0.000 0.919 6 Q CB 0.998 29.930 28.738 0.324 0.000 1.220 6 Q HN 0.994 nan 8.270 nan 0.000 0.427 7 A N 4.706 127.635 122.820 0.182 0.000 2.304 7 A HA 0.647 4.967 4.320 0.000 0.000 0.271 7 A C -0.800 176.845 177.584 0.101 0.000 1.091 7 A CA -0.508 51.608 52.037 0.131 0.000 0.812 7 A CB 0.512 19.659 19.000 0.246 0.000 1.056 7 A HN 0.800 nan 8.150 nan 0.000 0.489 8 L N 0.953 122.187 121.223 0.018 0.000 2.330 8 L HA 0.646 4.986 4.340 0.000 0.000 0.271 8 L C -0.922 175.945 176.870 -0.004 0.000 1.013 8 L CA -0.975 53.813 54.840 -0.086 0.000 0.816 8 L CB 1.939 43.892 42.059 -0.177 0.000 1.287 8 L HN 0.386 nan 8.230 nan 0.000 0.435 9 V N 3.308 123.220 119.914 -0.003 0.000 2.483 9 V HA 0.487 4.608 4.120 0.000 0.000 0.297 9 V C -0.297 175.892 176.094 0.159 0.000 1.027 9 V CA -0.283 61.995 62.300 -0.037 0.000 0.855 9 V CB 2.066 33.598 31.823 -0.485 0.000 0.995 9 V HN 0.492 nan 8.190 nan 0.000 0.424 10 I N 3.663 124.290 120.570 0.095 0.000 2.418 10 I HA 0.445 4.615 4.170 0.000 0.000 0.287 10 I C -1.052 175.170 176.117 0.176 0.000 1.008 10 I CA -0.365 61.027 61.300 0.154 0.000 1.104 10 I CB 2.076 40.123 38.000 0.078 0.000 1.264 10 I HN 0.541 nan 8.210 nan 0.000 0.438 11 D N 5.860 126.400 120.400 0.233 0.000 2.460 11 D HA 0.272 4.912 4.640 0.000 0.000 0.232 11 D C -0.705 175.663 176.300 0.113 0.000 1.079 11 D CA -0.388 53.722 54.000 0.184 0.000 0.864 11 D CB 0.627 41.576 40.800 0.248 0.000 1.048 11 D HN 0.383 nan 8.370 nan 0.000 0.523 12 N N 2.064 120.832 118.700 0.113 0.000 2.414 12 N HA 0.570 5.311 4.740 0.000 0.000 0.256 12 N C 0.077 175.594 175.510 0.011 0.000 1.029 12 N CA -0.476 52.599 53.050 0.041 0.000 0.948 12 N CB 1.727 40.260 38.487 0.077 0.000 1.102 12 N HN 0.387 nan 8.380 nan 0.000 0.496 13 G N -0.086 108.695 108.800 -0.030 0.000 2.537 13 G HA2 0.210 4.170 3.960 0.000 0.000 0.323 13 G HA3 0.210 4.170 3.960 0.000 0.000 0.323 13 G C 0.523 175.402 174.900 -0.035 0.000 1.207 13 G CA -0.572 44.515 45.100 -0.021 0.000 0.976 13 G HN 0.473 nan 8.290 nan 0.000 0.487 14 S N -0.079 115.605 115.700 -0.028 0.000 2.370 14 S HA -0.117 4.354 4.470 0.000 0.000 0.226 14 S C 2.275 176.885 174.600 0.017 0.000 1.033 14 S CA 1.821 59.999 58.200 -0.035 0.000 1.011 14 S CB -0.231 62.922 63.200 -0.078 0.000 0.852 14 S HN 0.816 nan 8.310 nan 0.000 0.457 15 G N -0.129 108.675 108.800 0.007 0.000 2.641 15 G HA2 0.298 4.258 3.960 0.000 0.000 0.207 15 G HA3 0.298 4.258 3.960 0.000 0.000 0.207 15 G C 0.307 175.234 174.900 0.045 0.000 1.137 15 G CA 0.011 45.154 45.100 0.072 0.000 0.824 15 G HN 0.222 nan 8.290 nan 0.000 0.547 16 M N 0.192 119.773 119.600 -0.032 0.000 2.530 16 M HA 0.389 4.869 4.480 0.000 0.000 0.307 16 M C -1.238 174.937 176.300 -0.209 0.000 1.161 16 M CA -1.077 54.154 55.300 -0.115 0.000 0.903 16 M CB 1.502 34.067 32.600 -0.058 0.000 1.711 16 M HN 0.014 nan 8.290 nan 0.000 0.451 17 C N 3.261 122.279 119.300 -0.469 0.000 2.319 17 C HA 0.700 5.160 4.460 0.000 0.000 0.335 17 C C -0.448 174.269 174.990 -0.455 0.000 1.274 17 C CA -0.369 58.325 59.018 -0.541 0.000 1.806 17 C CB -0.060 27.117 27.740 -0.938 0.000 2.329 17 C HN 0.795 nan 8.230 nan 0.000 0.524 18 K N 4.102 124.390 120.400 -0.188 0.000 2.358 18 K HA 0.791 5.111 4.320 0.000 0.000 0.260 18 K C -0.479 176.075 176.600 -0.078 0.000 0.956 18 K CA 0.135 56.316 56.287 -0.176 0.000 0.834 18 K CB 1.703 34.149 32.500 -0.090 0.000 1.102 18 K HN 0.873 nan 8.250 nan 0.000 0.431 19 A N 1.445 124.164 122.820 -0.170 0.000 2.498 19 A HA 0.948 5.268 4.320 0.000 0.000 0.298 19 A C -0.398 177.098 177.584 -0.147 0.000 1.075 19 A CA -0.157 51.879 52.037 -0.001 0.000 0.714 19 A CB 1.778 20.794 19.000 0.027 0.000 1.299 19 A HN 0.702 nan 8.150 nan 0.000 0.407 20 G N -0.616 108.236 108.800 0.087 0.000 2.435 20 G HA2 0.539 4.499 3.960 0.000 0.000 0.296 20 G HA3 0.539 4.499 3.960 0.000 0.000 0.296 20 G C -1.819 173.052 174.900 -0.049 0.000 1.240 20 G CA -0.567 44.531 45.100 -0.004 0.000 0.872 20 G HN 0.626 nan 8.290 nan 0.000 0.480 21 F N 1.504 121.687 119.950 0.388 0.000 2.458 21 F HA 0.680 5.207 4.527 0.000 0.000 0.336 21 F C 0.921 176.858 175.800 0.228 0.000 1.114 21 F CA -0.322 57.811 58.000 0.222 0.000 0.987 21 F CB 2.135 41.201 39.000 0.110 0.000 1.130 21 F HN 0.648 nan 8.300 nan 0.000 0.458 22 A N 2.159 125.110 122.820 0.219 0.000 2.546 22 A HA 0.417 4.738 4.320 0.000 0.000 0.243 22 A C 1.241 178.904 177.584 0.133 0.000 1.063 22 A CA 0.946 53.027 52.037 0.072 0.000 0.757 22 A CB -0.719 18.325 19.000 0.072 0.000 0.991 22 A HN 1.583 nan 8.150 nan 0.000 0.503 23 G N 2.155 111.001 108.800 0.076 0.000 2.232 23 G HA2 -0.169 3.791 3.960 0.000 0.000 0.226 23 G HA3 -0.169 3.791 3.960 0.000 0.000 0.226 23 G C -0.048 174.939 174.900 0.145 0.000 0.996 23 G CA 0.250 45.404 45.100 0.091 0.000 0.626 23 G HN 0.785 nan 8.290 nan 0.000 0.509 24 D N 0.933 121.491 120.400 0.264 0.000 2.329 24 D HA 0.447 5.087 4.640 0.000 0.000 0.246 24 D C 1.128 177.626 176.300 0.329 0.000 1.111 24 D CA 0.287 54.454 54.000 0.278 0.000 0.941 24 D CB 0.919 41.913 40.800 0.323 0.000 1.169 24 D HN 0.316 nan 8.370 nan 0.000 0.441 25 D N -1.036 119.500 120.400 0.227 0.000 2.340 25 D HA 0.247 4.887 4.640 0.000 0.000 0.220 25 D C -0.151 176.309 176.300 0.265 0.000 1.039 25 D CA -0.267 53.868 54.000 0.225 0.000 0.866 25 D CB 0.205 41.082 40.800 0.128 0.000 0.913 25 D HN 0.307 nan 8.370 nan 0.000 0.523 26 A N 0.178 123.100 122.820 0.170 0.000 2.612 26 A HA 0.598 4.918 4.320 0.000 0.000 0.293 26 A C -2.950 174.079 177.584 -0.925 0.000 1.075 26 A CA -1.510 50.413 52.037 -0.190 0.000 0.680 26 A CB 1.131 20.038 19.000 -0.156 0.000 1.279 26 A HN -0.079 nan 8.150 nan 0.000 0.411 27 P HA 0.179 nan 4.420 nan 0.000 0.268 27 P C 0.242 177.053 177.300 -0.816 0.000 1.204 27 P CA 0.054 62.102 63.100 -1.752 0.000 0.768 27 P CB 0.941 31.695 31.700 -1.576 0.000 0.842 28 R N 3.144 123.345 120.500 -0.498 0.000 2.119 28 R HA 0.171 4.511 4.340 0.000 0.000 0.222 28 R C 0.422 176.624 176.300 -0.163 0.000 1.088 28 R CA 1.112 57.096 56.100 -0.194 0.000 0.984 28 R CB -0.350 29.973 30.300 0.038 0.000 0.884 28 R HN 0.606 nan 8.270 nan 0.000 0.447 29 A N -0.301 122.408 122.820 -0.184 0.000 2.371 29 A HA 0.662 4.982 4.320 0.000 0.000 0.311 29 A C -1.466 176.085 177.584 -0.056 0.000 1.068 29 A CA -0.673 51.341 52.037 -0.039 0.000 0.744 29 A CB 2.055 21.104 19.000 0.083 0.000 1.239 29 A HN -0.007 nan 8.150 nan 0.000 0.435 30 V N 3.179 123.112 119.914 0.032 0.000 2.488 30 V HA 0.664 4.785 4.120 0.000 0.000 0.293 30 V C -1.028 175.147 176.094 0.135 0.000 1.027 30 V CA -0.310 61.977 62.300 -0.022 0.000 0.862 30 V CB 0.407 32.187 31.823 -0.073 0.000 1.008 30 V HN 0.962 nan 8.190 nan 0.000 0.428 31 F N 3.750 123.700 119.950 -0.001 0.000 2.645 31 F HA 0.924 5.451 4.527 0.000 0.000 0.310 31 F C -3.221 172.581 175.800 0.005 0.000 1.102 31 F CA -3.140 54.868 58.000 0.013 0.000 0.952 31 F CB 1.545 40.571 39.000 0.042 0.000 1.326 31 F HN 0.204 nan 8.300 nan 0.000 0.456 32 P HA 0.096 nan 4.420 nan 0.000 0.271 32 P C -0.266 177.043 177.300 0.016 0.000 1.220 32 P CA -0.102 63.023 63.100 0.042 0.000 0.768 32 P CB 1.322 33.053 31.700 0.052 0.000 0.848 33 S N 3.669 119.333 115.700 -0.060 0.000 4.183 33 S HA 0.264 4.734 4.470 0.000 0.000 0.195 33 S C -0.086 174.435 174.600 -0.132 0.000 1.421 33 S CA -0.327 57.826 58.200 -0.079 0.000 0.920 33 S CB -1.724 61.429 63.200 -0.078 0.000 1.525 33 S HN 0.237 nan 8.310 nan 0.000 0.447 34 I N 2.509 122.984 120.570 -0.159 0.000 2.545 34 I HA 0.434 4.604 4.170 0.000 0.000 0.292 34 I C -0.857 175.155 176.117 -0.175 0.000 1.040 34 I CA -0.864 60.255 61.300 -0.301 0.000 1.068 34 I CB 2.378 40.168 38.000 -0.350 0.000 1.251 34 I HN 0.027 nan 8.210 nan 0.000 0.424 35 V N 4.701 124.512 119.914 -0.173 0.000 2.378 35 V HA 0.602 4.722 4.120 0.000 0.000 0.288 35 V C 0.370 176.422 176.094 -0.070 0.000 1.016 35 V CA -0.554 61.688 62.300 -0.096 0.000 0.840 35 V CB 1.513 33.291 31.823 -0.074 0.000 0.994 35 V HN 0.872 nan 8.190 nan 0.000 0.431 36 G N 4.457 113.252 108.800 -0.009 0.000 2.343 36 G HA2 0.708 4.668 3.960 0.000 0.000 0.319 36 G HA3 0.708 4.668 3.960 0.000 0.000 0.319 36 G C -0.565 174.387 174.900 0.088 0.000 1.126 36 G CA -0.625 44.492 45.100 0.027 0.000 0.889 36 G HN 0.627 nan 8.290 nan 0.000 0.457 37 R N 2.390 122.917 120.500 0.044 0.000 2.750 37 R HA 0.393 4.733 4.340 0.000 0.000 0.281 37 R C -2.676 173.643 176.300 0.031 0.000 0.972 37 R CA -1.801 54.329 56.100 0.049 0.000 0.912 37 R CB 2.428 32.734 30.300 0.010 0.000 1.187 37 R HN 0.304 nan 8.270 nan 0.000 0.464 38 P HA -0.065 nan 4.420 nan 0.000 0.263 38 P C -0.009 177.253 177.300 -0.064 0.000 1.175 38 P CA 0.341 63.454 63.100 0.022 0.000 0.761 38 P CB 0.582 32.312 31.700 0.051 0.000 0.794 39 R N 2.220 122.636 120.500 -0.141 0.000 2.148 39 R HA -0.077 4.263 4.340 0.000 0.000 0.223 39 R C 1.290 177.201 176.300 -0.648 0.000 1.088 39 R CA 1.214 57.075 56.100 -0.398 0.000 0.985 39 R CB -0.136 29.871 30.300 -0.489 0.000 0.880 39 R HN 0.694 nan 8.270 nan 0.000 0.451 40 H N -1.601 117.478 119.070 0.015 0.000 2.074 40 H HA 0.301 4.858 4.556 0.000 0.000 0.198 40 H C 0.282 175.620 175.328 0.017 0.000 0.938 40 H CA 0.387 56.444 56.048 0.014 0.000 1.125 40 H CB 0.918 30.686 29.762 0.011 0.000 1.195 40 H HN -0.112 nan 8.280 nan 0.000 0.430 41 T N -0.082 114.556 114.554 0.140 0.000 2.894 41 T HA 0.439 4.789 4.350 0.000 0.000 0.309 41 T C 0.281 175.025 174.700 0.073 0.000 1.208 41 T CA -0.109 62.040 62.100 0.082 0.000 1.016 41 T CB 2.645 71.556 68.868 0.073 0.000 1.192 41 T HN 0.624 nan 8.240 nan 0.000 0.491 51 D N 1.593 121.970 120.400 -0.038 0.000 2.354 51 D HA 0.392 5.032 4.640 0.000 0.000 0.247 51 D C -0.506 175.739 176.300 -0.092 0.000 1.138 51 D CA 0.487 54.440 54.000 -0.079 0.000 0.958 51 D CB 1.548 42.323 40.800 -0.043 0.000 1.144 51 D HN 0.303 nan 8.370 nan 0.000 0.458 52 S N -0.011 115.549 115.700 -0.234 0.000 2.587 52 S HA 0.595 5.065 4.470 0.000 0.000 0.269 52 S C -1.581 172.727 174.600 -0.486 0.000 1.154 52 S CA -0.907 57.178 58.200 -0.193 0.000 0.824 52 S CB 0.915 64.051 63.200 -0.107 0.000 1.118 52 S HN 0.366 nan 8.310 nan 0.000 0.462 53 Y N -0.560 119.711 120.300 -0.047 0.000 2.553 53 Y HA 0.756 5.306 4.550 0.000 0.000 0.347 53 Y C -0.489 175.334 175.900 -0.129 0.000 1.019 53 Y CA -0.939 57.120 58.100 -0.068 0.000 1.032 53 Y CB 2.311 40.736 38.460 -0.059 0.000 1.284 53 Y HN 0.706 nan 8.280 nan 0.000 0.466 54 V N 1.542 121.404 119.914 -0.088 0.000 2.735 54 V HA 0.807 4.927 4.120 0.000 0.000 0.310 54 V C 0.423 176.358 176.094 -0.264 0.000 1.061 54 V CA -0.207 61.926 62.300 -0.278 0.000 0.913 54 V CB 1.179 32.641 31.823 -0.602 0.000 1.005 54 V HN 1.108 nan 8.190 nan 0.000 0.428 55 G N 3.383 112.113 108.800 -0.118 0.000 2.550 55 G HA2 -0.267 3.693 3.960 0.000 0.000 0.277 55 G HA3 -0.267 3.693 3.960 0.000 0.000 0.277 55 G C 0.566 175.462 174.900 -0.006 0.000 1.190 55 G CA 0.624 45.725 45.100 0.003 0.000 0.971 55 G HN 0.651 nan 8.290 nan 0.000 0.559 56 D N 0.411 120.828 120.400 0.028 0.000 2.133 56 D HA -0.119 4.521 4.640 0.000 0.000 0.192 56 D C 2.080 178.378 176.300 -0.003 0.000 1.001 56 D CA 1.752 55.764 54.000 0.021 0.000 0.844 56 D CB -0.273 40.551 40.800 0.040 0.000 0.944 56 D HN 0.649 nan 8.370 nan 0.000 0.447 57 E N 0.373 120.575 120.200 0.003 0.000 2.110 57 E HA -0.139 4.211 4.350 0.000 0.000 0.193 57 E C 2.037 178.604 176.600 -0.055 0.000 0.988 57 E CA 0.900 57.298 56.400 -0.002 0.000 0.804 57 E CB 0.042 29.790 29.700 0.080 0.000 0.745 57 E HN 0.187 nan 8.360 nan 0.000 0.458 58 A N 0.799 123.605 122.820 -0.022 0.000 1.902 58 A HA -0.202 4.119 4.320 0.000 0.000 0.217 58 A C 2.135 179.669 177.584 -0.083 0.000 1.181 58 A CA 1.142 53.151 52.037 -0.047 0.000 0.623 58 A CB -0.390 18.594 19.000 -0.027 0.000 0.818 58 A HN 0.227 nan 8.150 nan 0.000 0.443 59 Q N 0.226 119.989 119.800 -0.062 0.000 2.084 59 Q HA -0.153 4.187 4.340 0.000 0.000 0.202 59 Q C 2.572 178.540 176.000 -0.052 0.000 0.978 59 Q CA 2.012 57.784 55.803 -0.051 0.000 0.844 59 Q CB -0.506 28.216 28.738 -0.027 0.000 0.898 59 Q HN 0.828 nan 8.270 nan 0.000 0.426 60 S N 0.153 115.820 115.700 -0.056 0.000 2.423 60 S HA -0.081 4.389 4.470 0.000 0.000 0.231 60 S C 1.261 175.809 174.600 -0.088 0.000 1.014 60 S CA 0.847 59.012 58.200 -0.058 0.000 0.965 60 S CB -0.036 63.134 63.200 -0.050 0.000 0.785 60 S HN 0.247 nan 8.310 nan 0.000 0.495 61 K N 1.171 121.488 120.400 -0.140 0.000 2.498 61 K HA 0.241 4.562 4.320 0.000 0.000 0.207 61 K C 1.735 178.257 176.600 -0.129 0.000 1.033 61 K CA -0.228 55.957 56.287 -0.171 0.000 1.138 61 K CB 0.277 32.582 32.500 -0.324 0.000 0.860 61 K HN 0.521 nan 8.250 nan 0.000 0.490 62 R N 0.266 120.713 120.500 -0.087 0.000 2.117 62 R HA -0.119 4.221 4.340 0.000 0.000 0.243 62 R C 1.892 178.164 176.300 -0.046 0.000 1.143 62 R CA 1.840 57.903 56.100 -0.062 0.000 0.968 62 R CB -0.926 29.350 30.300 -0.041 0.000 0.863 62 R HN 0.174 nan 8.270 nan 0.000 0.444 63 G N 2.269 111.046 108.800 -0.038 0.000 2.462 63 G HA2 -0.192 3.768 3.960 0.000 0.000 0.220 63 G HA3 -0.192 3.768 3.960 0.000 0.000 0.220 63 G C 1.496 176.387 174.900 -0.014 0.000 1.121 63 G CA 1.007 46.095 45.100 -0.020 0.000 0.758 63 G HN 0.618 nan 8.290 nan 0.000 0.559 64 I N -2.679 117.872 120.570 -0.031 0.000 4.025 64 I HA 0.525 4.695 4.170 0.000 0.000 0.336 64 I C -0.152 175.947 176.117 -0.030 0.000 1.390 64 I CA -0.420 60.874 61.300 -0.011 0.000 1.099 64 I CB 0.278 38.276 38.000 -0.003 0.000 1.049 64 I HN -0.154 nan 8.210 nan 0.000 0.394 65 L N 0.327 121.520 121.223 -0.050 0.000 2.323 65 L HA 0.557 4.897 4.340 0.000 0.000 0.265 65 L C -0.182 176.659 176.870 -0.049 0.000 1.012 65 L CA -0.764 54.049 54.840 -0.046 0.000 0.820 65 L CB 2.169 44.200 42.059 -0.045 0.000 1.334 65 L HN -0.097 nan 8.230 nan 0.000 0.427 66 T N 3.073 117.597 114.554 -0.049 0.000 2.738 66 T HA 0.477 4.827 4.350 0.000 0.000 0.298 66 T C -0.112 174.562 174.700 -0.042 0.000 0.962 66 T CA -0.300 61.772 62.100 -0.047 0.000 0.972 66 T CB 0.060 68.897 68.868 -0.053 0.000 0.928 66 T HN 0.207 nan 8.240 nan 0.000 0.474 67 L N 4.108 125.302 121.223 -0.048 0.000 2.325 67 L HA 0.607 4.947 4.340 0.000 0.000 0.279 67 L C 0.430 177.252 176.870 -0.080 0.000 1.054 67 L CA -0.702 54.089 54.840 -0.082 0.000 0.804 67 L CB 1.069 43.060 42.059 -0.113 0.000 1.200 67 L HN 0.398 nan 8.230 nan 0.000 0.436 68 K N 2.307 122.630 120.400 -0.129 0.000 2.502 68 K HA 0.432 4.753 4.320 0.000 0.000 0.257 68 K C -1.761 174.734 176.600 -0.176 0.000 0.938 68 K CA -0.804 55.433 56.287 -0.083 0.000 0.819 68 K CB 2.593 35.066 32.500 -0.044 0.000 1.333 68 K HN 0.265 nan 8.250 nan 0.000 0.434 69 Y N 2.256 122.519 120.300 -0.061 0.000 2.417 69 Y HA 0.164 4.714 4.550 0.000 0.000 0.336 69 Y C -1.401 174.430 175.900 -0.115 0.000 0.961 69 Y CA -1.838 56.213 58.100 -0.081 0.000 1.215 69 Y CB 0.933 39.350 38.460 -0.072 0.000 1.120 69 Y HN 0.472 nan 8.280 nan 0.000 0.499 70 P HA -0.092 nan 4.420 nan 0.000 0.222 70 P C 0.015 177.208 177.300 -0.179 0.000 1.147 70 P CA 1.337 64.350 63.100 -0.145 0.000 0.790 70 P CB 0.844 32.412 31.700 -0.220 0.000 0.780 71 I N 0.336 120.843 120.570 -0.105 0.000 2.355 71 I HA 0.230 4.400 4.170 0.000 0.000 0.288 71 I C 0.648 176.722 176.117 -0.071 0.000 0.999 71 I CA -0.612 60.618 61.300 -0.116 0.000 1.163 71 I CB 1.588 39.522 38.000 -0.111 0.000 1.316 71 I HN -0.151 nan 8.210 nan 0.000 0.454 75 I N 2.301 122.862 120.570 -0.015 0.000 2.441 75 I HA 0.425 4.596 4.170 0.000 0.000 0.295 75 I C 0.409 176.453 176.117 -0.122 0.000 0.994 75 I CA -1.141 60.141 61.300 -0.029 0.000 1.144 75 I CB 1.619 39.622 38.000 0.004 0.000 1.314 75 I HN -0.248 nan 8.210 nan 0.000 0.445 76 V N 5.878 125.661 119.914 -0.218 0.000 2.485 76 V HA 0.083 4.203 4.120 0.000 0.000 0.287 76 V C 1.337 177.144 176.094 -0.478 0.000 1.022 76 V CA 0.388 62.385 62.300 -0.504 0.000 1.067 76 V CB 0.649 31.850 31.823 -1.037 0.000 0.967 76 V HN 0.994 nan 8.190 nan 0.000 0.479 77 T N -0.021 114.300 114.554 -0.387 0.000 3.040 77 T HA 0.188 4.538 4.350 0.000 0.000 0.266 77 T C 0.444 174.986 174.700 -0.264 0.000 1.005 77 T CA -0.261 61.685 62.100 -0.256 0.000 0.906 77 T CB -0.017 68.778 68.868 -0.122 0.000 1.082 77 T HN 0.509 nan 8.240 nan 0.000 0.531 78 N N -0.329 118.142 118.700 -0.381 0.000 2.558 78 N HA 0.200 4.941 4.740 0.000 0.000 0.285 78 N C -0.680 174.664 175.510 -0.276 0.000 1.112 78 N CA -0.514 52.401 53.050 -0.225 0.000 0.857 78 N CB 1.075 39.490 38.487 -0.119 0.000 1.376 78 N HN 0.244 nan 8.380 nan 0.000 0.526 79 W N 1.854 123.162 121.300 0.013 0.000 2.418 79 W HA 0.016 4.676 4.660 0.000 0.000 0.292 79 W C 1.634 178.175 176.519 0.037 0.000 1.213 79 W CA 0.232 57.595 57.345 0.030 0.000 1.283 79 W CB 0.313 29.818 29.460 0.075 0.000 1.119 79 W HN 0.481 nan 8.180 nan 0.000 0.542 80 D N 0.362 120.899 120.400 0.229 0.000 2.123 80 D HA -0.180 4.460 4.640 0.000 0.000 0.196 80 D C 1.379 177.735 176.300 0.092 0.000 0.992 80 D CA 1.596 55.687 54.000 0.151 0.000 0.833 80 D CB -0.533 40.324 40.800 0.095 0.000 0.954 80 D HN 0.167 nan 8.370 nan 0.000 0.455 81 D N -0.114 120.300 120.400 0.024 0.000 2.183 81 D HA -0.081 4.559 4.640 0.000 0.000 0.203 81 D C 1.972 178.224 176.300 -0.079 0.000 0.969 81 D CA 0.314 54.297 54.000 -0.028 0.000 0.842 81 D CB -0.192 40.570 40.800 -0.064 0.000 0.957 81 D HN 0.119 nan 8.370 nan 0.000 0.484 82 M N 0.847 120.363 119.600 -0.140 0.000 2.175 82 M HA -0.115 4.365 4.480 0.000 0.000 0.264 82 M C 1.833 177.989 176.300 -0.240 0.000 1.063 82 M CA 1.478 56.555 55.300 -0.371 0.000 1.119 82 M CB -0.100 32.191 32.600 -0.515 0.000 1.377 82 M HN -0.095 nan 8.290 nan 0.000 0.415 83 E N -0.565 119.728 120.200 0.156 0.000 2.153 83 E HA -0.217 4.133 4.350 0.000 0.000 0.194 83 E C 1.620 178.495 176.600 0.458 0.000 0.988 83 E CA 0.986 57.681 56.400 0.492 0.000 0.811 83 E CB 0.144 30.101 29.700 0.428 0.000 0.746 83 E HN 0.266 nan 8.360 nan 0.000 0.466 84 K N 0.619 121.157 120.400 0.229 0.000 2.057 84 K HA -0.100 4.220 4.320 0.000 0.000 0.206 84 K C 2.056 178.792 176.600 0.227 0.000 1.050 84 K CA 0.638 57.051 56.287 0.210 0.000 0.935 84 K CB -0.390 32.158 32.500 0.079 0.000 0.715 84 K HN 0.240 nan 8.250 nan 0.000 0.439 85 I N -0.220 120.403 120.570 0.089 0.000 2.163 85 I HA -0.291 3.879 4.170 0.000 0.000 0.243 85 I C 2.227 178.464 176.117 0.199 0.000 1.085 85 I CA 1.256 62.611 61.300 0.091 0.000 1.347 85 I CB -0.982 36.939 38.000 -0.132 0.000 1.044 85 I HN 0.199 nan 8.210 nan 0.000 0.408 86 W N 0.605 121.966 121.300 0.101 0.000 2.358 86 W HA -0.193 4.468 4.660 0.000 0.000 0.303 86 W C 2.783 179.153 176.519 -0.250 0.000 1.208 86 W CA 1.185 58.402 57.345 -0.213 0.000 1.274 86 W CB -1.532 27.810 29.460 -0.197 0.000 1.138 86 W HN 0.347 nan 8.180 nan 0.000 0.515 87 H N -0.754 118.567 119.070 0.417 0.000 2.353 87 H HA -0.203 4.353 4.556 0.000 0.000 0.300 87 H C 2.129 177.702 175.328 0.408 0.000 1.090 87 H CA 2.331 58.733 56.048 0.590 0.000 1.327 87 H CB -0.385 29.765 29.762 0.647 0.000 1.383 87 H HN 0.239 nan 8.280 nan 0.000 0.508 88 H N -0.005 119.251 119.070 0.310 0.000 2.357 88 H HA -0.074 4.482 4.556 0.000 0.000 0.301 88 H C 2.035 177.329 175.328 -0.057 0.000 1.082 88 H CA 2.303 58.420 56.048 0.115 0.000 1.342 88 H CB -0.034 29.730 29.762 0.004 0.000 1.389 88 H HN 0.207 nan 8.280 nan 0.000 0.511 89 T N 0.159 114.684 114.554 -0.047 0.000 2.652 89 T HA -0.179 4.171 4.350 0.000 0.000 0.267 89 T C 1.723 176.250 174.700 -0.288 0.000 1.039 89 T CA 1.874 63.879 62.100 -0.159 0.000 1.153 89 T CB -0.565 68.231 68.868 -0.119 0.000 0.863 89 T HN 0.291 nan 8.240 nan 0.000 0.428 90 F N -0.374 119.430 119.950 -0.244 0.000 2.084 90 F HA -0.034 4.493 4.527 0.000 0.000 0.296 90 F C 2.303 177.812 175.800 -0.485 0.000 1.111 90 F CA 1.044 58.771 58.000 -0.455 0.000 1.224 90 F CB -0.467 38.104 39.000 -0.714 0.000 0.991 90 F HN 0.161 nan 8.300 nan 0.000 0.471 91 Y N -0.253 120.012 120.300 -0.060 0.000 2.269 91 Y HA -0.075 4.475 4.550 0.000 0.000 0.294 91 Y C 1.988 177.806 175.900 -0.136 0.000 1.120 91 Y CA 1.323 59.361 58.100 -0.103 0.000 1.159 91 Y CB -0.608 37.750 38.460 -0.170 0.000 1.024 91 Y HN 0.020 nan 8.280 nan 0.000 0.532 92 N N -0.744 117.875 118.700 -0.135 0.000 2.278 92 N HA -0.096 4.644 4.740 0.000 0.000 0.181 92 N C 1.602 176.915 175.510 -0.328 0.000 1.023 92 N CA 0.936 53.812 53.050 -0.290 0.000 0.862 92 N CB 0.094 38.240 38.487 -0.568 0.000 1.003 92 N HN 0.153 nan 8.380 nan 0.000 0.431 93 E N 0.950 120.880 120.200 -0.449 0.000 2.021 93 E HA 0.024 4.374 4.350 0.000 0.000 0.189 93 E C 1.974 178.501 176.600 -0.122 0.000 0.980 93 E CA 0.789 57.018 56.400 -0.285 0.000 0.803 93 E CB -0.198 29.323 29.700 -0.298 0.000 0.766 93 E HN 0.337 nan 8.360 nan 0.000 0.449 94 L N 0.058 121.216 121.223 -0.109 0.000 2.375 94 L HA 0.150 4.490 4.340 0.000 0.000 0.215 94 L C 0.334 177.239 176.870 0.057 0.000 1.108 94 L CA 0.020 54.847 54.840 -0.022 0.000 0.830 94 L CB -0.071 41.876 42.059 -0.188 0.000 0.959 94 L HN 0.029 nan 8.230 nan 0.000 0.457 95 R N 0.640 121.132 120.500 -0.013 0.000 3.209 95 R HA -0.118 4.222 4.340 0.000 0.000 0.252 95 R C -0.710 175.607 176.300 0.028 0.000 0.958 95 R CA 0.640 56.750 56.100 0.017 0.000 0.651 95 R CB -2.156 28.168 30.300 0.040 0.000 1.142 95 R HN 0.348 nan 8.270 nan 0.000 0.441 96 V N -3.732 116.144 119.914 -0.063 0.000 3.158 96 V HA 0.967 5.087 4.120 0.000 0.000 0.311 96 V C -0.159 175.811 176.094 -0.208 0.000 1.181 96 V CA -0.615 61.661 62.300 -0.040 0.000 1.054 96 V CB 2.490 34.255 31.823 -0.096 0.000 1.085 96 V HN 0.287 nan 8.190 nan 0.000 0.446 97 A N 1.896 124.666 122.820 -0.083 0.000 2.258 97 A HA 0.802 5.122 4.320 0.000 0.000 0.316 97 A C -1.402 176.046 177.584 -0.227 0.000 1.279 97 A CA -1.686 50.241 52.037 -0.183 0.000 0.876 97 A CB 0.944 19.939 19.000 -0.008 0.000 1.170 97 A HN 0.773 nan 8.150 nan 0.000 0.520 98 P HA -0.226 nan 4.420 nan 0.000 0.218 98 P C 1.041 178.124 177.300 -0.360 0.000 1.148 98 P CA 1.419 64.072 63.100 -0.745 0.000 0.822 98 P CB 0.186 30.887 31.700 -1.664 0.000 0.784 99 E N 1.141 121.209 120.200 -0.220 0.000 2.401 99 E HA -0.194 4.156 4.350 0.000 0.000 0.199 99 E C 1.065 177.559 176.600 -0.176 0.000 1.023 99 E CA 1.110 57.424 56.400 -0.144 0.000 0.859 99 E CB -0.798 28.862 29.700 -0.067 0.000 0.780 99 E HN 0.397 nan 8.360 nan 0.000 0.523 100 E N 0.003 120.060 120.200 -0.239 0.000 2.479 100 E HA 0.080 4.430 4.350 0.000 0.000 0.193 100 E C -0.200 175.998 176.600 -0.670 0.000 1.049 100 E CA 0.091 56.236 56.400 -0.424 0.000 0.870 100 E CB 0.206 29.596 29.700 -0.517 0.000 0.944 100 E HN 0.359 nan 8.360 nan 0.000 0.492 101 H N -0.473 118.472 119.070 -0.209 0.000 2.865 101 H HA 0.257 4.813 4.556 0.000 0.000 0.362 101 H C -2.695 172.449 175.328 -0.306 0.000 1.114 101 H CA -2.423 53.494 56.048 -0.219 0.000 1.208 101 H CB 1.621 31.280 29.762 -0.171 0.000 1.727 101 H HN -0.128 nan 8.280 nan 0.000 0.534 102 P HA 0.018 nan 4.420 nan 0.000 0.268 102 P C -0.498 176.588 177.300 -0.356 0.000 1.204 102 P CA -0.085 62.632 63.100 -0.638 0.000 0.768 102 P CB 0.722 31.643 31.700 -1.298 0.000 0.842 103 V N 4.912 124.711 119.914 -0.192 0.000 2.531 103 V HA 0.346 4.466 4.120 0.000 0.000 0.301 103 V C -0.045 176.227 176.094 0.298 0.000 1.034 103 V CA -0.697 61.621 62.300 0.031 0.000 0.865 103 V CB 1.779 33.575 31.823 -0.044 0.000 0.995 103 V HN 0.414 nan 8.190 nan 0.000 0.424 104 L N 6.046 127.470 121.223 0.334 0.000 2.282 104 L HA 0.676 5.016 4.340 0.000 0.000 0.288 104 L C -0.960 175.998 176.870 0.147 0.000 1.033 104 L CA -0.139 54.900 54.840 0.332 0.000 0.807 104 L CB 1.002 43.184 42.059 0.205 0.000 1.209 104 L HN 0.562 nan 8.230 nan 0.000 0.423 105 L N 3.427 124.739 121.223 0.149 0.000 2.303 105 L HA 0.684 5.024 4.340 0.000 0.000 0.266 105 L C 0.140 177.089 176.870 0.132 0.000 1.011 105 L CA -0.614 54.293 54.840 0.111 0.000 0.818 105 L CB 2.269 44.374 42.059 0.077 0.000 1.326 105 L HN 0.626 nan 8.230 nan 0.000 0.435 106 T N -1.901 112.733 114.554 0.134 0.000 2.942 106 T HA 0.748 5.098 4.350 0.000 0.000 0.289 106 T C -0.746 174.027 174.700 0.122 0.000 1.044 106 T CA -0.682 61.483 62.100 0.109 0.000 1.023 106 T CB 2.125 71.042 68.868 0.081 0.000 1.123 106 T HN 0.782 nan 8.240 nan 0.000 0.512 107 E N 0.447 120.699 120.200 0.086 0.000 2.446 107 E HA 0.672 5.022 4.350 0.000 0.000 0.276 107 E C -0.897 175.720 176.600 0.029 0.000 0.969 107 E CA -1.652 54.799 56.400 0.085 0.000 0.800 107 E CB 1.529 31.290 29.700 0.103 0.000 1.341 107 E HN 0.863 nan 8.360 nan 0.000 0.460 108 A N 1.035 123.864 122.820 0.015 0.000 2.287 108 A HA 0.554 4.874 4.320 0.000 0.000 0.273 108 A C -2.318 175.188 177.584 -0.130 0.000 1.091 108 A CA -1.396 50.601 52.037 -0.068 0.000 0.817 108 A CB -0.312 18.675 19.000 -0.021 0.000 1.069 108 A HN 0.473 nan 8.150 nan 0.000 0.492 109 P HA 0.282 nan 4.420 nan 0.000 0.268 109 P C -0.058 177.149 177.300 -0.155 0.000 1.205 109 P CA 0.202 63.144 63.100 -0.264 0.000 0.771 109 P CB 0.161 31.579 31.700 -0.470 0.000 0.858 110 L N -1.859 119.333 121.223 -0.052 0.000 4.040 110 L HA -0.268 4.072 4.340 0.000 0.000 0.410 110 L C 0.476 177.367 176.870 0.034 0.000 1.187 110 L CA -0.052 54.791 54.840 0.005 0.000 0.956 110 L CB -2.074 39.995 42.059 0.016 0.000 2.022 110 L HN 0.492 nan 8.230 nan 0.000 0.897 111 N N 1.992 120.718 118.700 0.044 0.000 2.447 111 N HA 0.215 4.956 4.740 0.000 0.000 0.263 111 N C -2.047 173.525 175.510 0.104 0.000 1.226 111 N CA -1.062 52.037 53.050 0.083 0.000 0.906 111 N CB 0.654 39.202 38.487 0.102 0.000 1.060 111 N HN -0.006 nan 8.380 nan 0.000 0.468 112 P HA -0.005 nan 4.420 nan 0.000 0.266 112 P C 0.664 178.047 177.300 0.139 0.000 1.195 112 P CA -0.049 63.118 63.100 0.112 0.000 0.768 112 P CB 0.587 32.359 31.700 0.120 0.000 0.838 113 K N 2.626 123.088 120.400 0.103 0.000 2.059 113 K HA -0.265 4.055 4.320 0.000 0.000 0.212 113 K C 1.816 178.535 176.600 0.199 0.000 1.050 113 K CA 2.063 58.422 56.287 0.120 0.000 0.927 113 K CB -0.540 31.941 32.500 -0.032 0.000 0.714 113 K HN 0.526 nan 8.250 nan 0.000 0.447 114 A N 1.219 124.127 122.820 0.146 0.000 1.933 114 A HA -0.194 4.126 4.320 0.000 0.000 0.218 114 A C 1.692 179.368 177.584 0.153 0.000 1.175 114 A CA 1.920 54.040 52.037 0.138 0.000 0.628 114 A CB -0.561 18.510 19.000 0.117 0.000 0.814 114 A HN 0.382 nan 8.150 nan 0.000 0.444 115 N N -0.128 118.719 118.700 0.245 0.000 2.188 115 N HA -0.107 4.633 4.740 0.000 0.000 0.184 115 N C 1.785 177.470 175.510 0.291 0.000 1.018 115 N CA 1.458 54.747 53.050 0.398 0.000 0.858 115 N CB -0.329 38.440 38.487 0.470 0.000 0.989 115 N HN 0.570 nan 8.380 nan 0.000 0.426 116 R N 0.783 121.422 120.500 0.232 0.000 2.092 116 R HA -0.011 4.329 4.340 0.000 0.000 0.231 116 R C 1.718 178.073 176.300 0.091 0.000 1.119 116 R CA 0.985 57.191 56.100 0.178 0.000 0.970 116 R CB -0.277 30.129 30.300 0.177 0.000 0.864 116 R HN 0.426 nan 8.270 nan 0.000 0.440 117 E N 0.910 121.159 120.200 0.082 0.000 2.072 117 E HA -0.193 4.157 4.350 0.000 0.000 0.191 117 E C 1.911 178.498 176.600 -0.022 0.000 0.985 117 E CA 0.977 57.390 56.400 0.022 0.000 0.801 117 E CB 0.047 29.781 29.700 0.057 0.000 0.750 117 E HN 0.018 nan 8.360 nan 0.000 0.452 118 K N 1.360 121.672 120.400 -0.147 0.000 2.097 118 K HA -0.134 4.186 4.320 0.000 0.000 0.205 118 K C 2.052 178.461 176.600 -0.317 0.000 1.050 118 K CA 1.228 57.265 56.287 -0.417 0.000 0.938 118 K CB -0.257 31.625 32.500 -1.030 0.000 0.718 118 K HN 0.117 nan 8.250 nan 0.000 0.442 119 M N -0.331 119.208 119.600 -0.101 0.000 2.117 119 M HA -0.174 4.306 4.480 0.000 0.000 0.262 119 M C 1.404 177.721 176.300 0.028 0.000 1.065 119 M CA 2.125 57.528 55.300 0.173 0.000 1.114 119 M CB -0.400 32.412 32.600 0.353 0.000 1.361 119 M HN 0.078 nan 8.290 nan 0.000 0.408 120 T N 0.368 114.944 114.554 0.037 0.000 2.777 120 T HA -0.214 4.136 4.350 0.000 0.000 0.266 120 T C 1.715 176.446 174.700 0.053 0.000 1.040 120 T CA 1.809 63.952 62.100 0.071 0.000 1.141 120 T CB -0.321 68.656 68.868 0.182 0.000 0.868 120 T HN 0.590 nan 8.240 nan 0.000 0.444 121 Q N 0.395 120.238 119.800 0.072 0.000 2.020 121 Q HA -0.078 4.262 4.340 0.000 0.000 0.202 121 Q C 2.330 178.325 176.000 -0.008 0.000 0.982 121 Q CA 1.391 57.238 55.803 0.073 0.000 0.838 121 Q CB -0.297 28.491 28.738 0.084 0.000 0.899 121 Q HN 0.503 nan 8.270 nan 0.000 0.423 122 I N 0.369 120.951 120.570 0.019 0.000 2.163 122 I HA -0.341 3.829 4.170 0.000 0.000 0.243 122 I C 2.495 178.661 176.117 0.081 0.000 1.085 122 I CA 0.974 62.334 61.300 0.099 0.000 1.347 122 I CB -0.267 37.928 38.000 0.325 0.000 1.044 122 I HN 0.372 nan 8.210 nan 0.000 0.408 123 M N -0.257 119.319 119.600 -0.039 0.000 2.073 123 M HA -0.232 4.248 4.480 0.000 0.000 0.258 123 M C 2.441 178.575 176.300 -0.277 0.000 1.070 123 M CA 2.165 57.363 55.300 -0.169 0.000 1.103 123 M CB -1.226 31.095 32.600 -0.466 0.000 1.321 123 M HN 0.137 nan 8.290 nan 0.000 0.405 124 F N 0.314 120.099 119.950 -0.275 0.000 2.163 124 F HA -0.103 4.424 4.527 0.000 0.000 0.297 124 F C 2.460 178.117 175.800 -0.238 0.000 1.094 124 F CA 1.178 58.953 58.000 -0.376 0.000 1.290 124 F CB -0.552 37.887 39.000 -0.934 0.000 1.017 124 F HN 0.286 nan 8.300 nan 0.000 0.483 125 E N -0.963 119.216 120.200 -0.036 0.000 2.140 125 E HA -0.065 4.285 4.350 0.000 0.000 0.191 125 E C 2.019 178.593 176.600 -0.043 0.000 0.973 125 E CA 1.456 57.861 56.400 0.008 0.000 0.829 125 E CB -0.206 29.524 29.700 0.051 0.000 0.781 125 E HN 0.254 nan 8.360 nan 0.000 0.466 126 T N 0.172 114.659 114.554 -0.112 0.000 2.894 126 T HA 0.016 4.366 4.350 0.000 0.000 0.258 126 T C 1.195 175.639 174.700 -0.426 0.000 1.043 126 T CA 0.787 62.706 62.100 -0.302 0.000 1.141 126 T CB -0.059 68.546 68.868 -0.439 0.000 0.873 126 T HN 0.069 nan 8.240 nan 0.000 0.449 127 F N 0.933 120.896 119.950 0.022 0.000 2.721 127 F HA 0.387 4.914 4.527 0.000 0.000 0.301 127 F C 1.188 176.918 175.800 -0.116 0.000 1.096 127 F CA -0.484 57.493 58.000 -0.037 0.000 1.308 127 F CB -0.135 38.808 39.000 -0.095 0.000 1.086 127 F HN 0.090 nan 8.300 nan 0.000 0.587 128 N N 1.940 120.656 118.700 0.026 0.000 2.740 128 N HA -0.174 4.566 4.740 0.000 0.000 0.248 128 N C -0.224 175.255 175.510 -0.052 0.000 1.062 128 N CA 0.426 53.482 53.050 0.010 0.000 0.704 128 N CB -0.653 37.844 38.487 0.018 0.000 0.968 128 N HN 0.330 nan 8.380 nan 0.000 0.547 129 T N -1.562 112.890 114.554 -0.170 0.000 2.930 129 T HA 0.209 4.559 4.350 0.000 0.000 0.306 129 T C -1.064 173.560 174.700 -0.126 0.000 1.045 129 T CA -1.012 60.933 62.100 -0.260 0.000 1.134 129 T CB 1.478 70.079 68.868 -0.444 0.000 0.961 129 T HN 0.062 nan 8.240 nan 0.000 0.545 130 P HA 0.200 nan 4.420 nan 0.000 0.225 130 P C 0.164 177.510 177.300 0.077 0.000 1.156 130 P CA 0.543 63.641 63.100 -0.003 0.000 0.787 130 P CB 0.123 31.763 31.700 -0.100 0.000 0.802 131 A N -0.651 122.131 122.820 -0.063 0.000 2.605 131 A HA 0.745 5.065 4.320 0.000 0.000 0.294 131 A C -1.005 176.507 177.584 -0.120 0.000 1.062 131 A CA -0.565 51.470 52.037 -0.003 0.000 0.682 131 A CB 1.135 19.968 19.000 -0.278 0.000 1.278 131 A HN 0.068 nan 8.150 nan 0.000 0.410 132 M N 0.137 119.854 119.600 0.195 0.000 2.644 132 M HA 0.891 5.371 4.480 0.000 0.000 0.273 132 M C -1.385 175.282 176.300 0.611 0.000 1.253 132 M CA -0.609 54.857 55.300 0.278 0.000 0.852 132 M CB 1.436 33.949 32.600 -0.146 0.000 1.708 132 M HN 1.102 nan 8.290 nan 0.000 0.471 133 Y N 0.003 120.540 120.300 0.396 0.000 2.552 133 Y HA 0.798 5.348 4.550 0.000 0.000 0.337 133 Y C -2.095 173.912 175.900 0.178 0.000 1.094 133 Y CA -0.868 57.395 58.100 0.270 0.000 1.028 133 Y CB 2.086 40.670 38.460 0.208 0.000 1.321 133 Y HN 0.790 nan 8.280 nan 0.000 0.456 134 V N 4.115 123.934 119.914 -0.159 0.000 2.495 134 V HA 0.951 5.071 4.120 0.000 0.000 0.298 134 V C -0.510 175.547 176.094 -0.062 0.000 1.031 134 V CA -0.425 61.858 62.300 -0.028 0.000 0.871 134 V CB 1.164 32.970 31.823 -0.028 0.000 0.988 134 V HN 0.911 nan 8.190 nan 0.000 0.432 135 A N 4.391 127.288 122.820 0.128 0.000 2.454 135 A HA 0.868 5.188 4.320 0.000 0.000 0.302 135 A C -0.692 176.938 177.584 0.077 0.000 1.079 135 A CA -0.763 51.374 52.037 0.168 0.000 0.731 135 A CB 1.134 20.300 19.000 0.276 0.000 1.299 135 A HN 0.782 nan 8.150 nan 0.000 0.413 136 I N 2.236 122.831 120.570 0.041 0.000 2.533 136 I HA -0.024 4.147 4.170 0.000 0.000 0.284 136 I C 1.478 177.568 176.117 -0.045 0.000 1.109 136 I CA 0.067 61.361 61.300 -0.011 0.000 1.412 136 I CB 0.971 38.951 38.000 -0.033 0.000 1.396 136 I HN 0.913 nan 8.210 nan 0.000 0.543 137 Q N 4.828 124.608 119.800 -0.034 0.000 2.029 137 Q HA -0.295 4.045 4.340 0.000 0.000 0.209 137 Q C 2.307 178.264 176.000 -0.072 0.000 0.999 137 Q CA 2.503 58.285 55.803 -0.034 0.000 0.857 137 Q CB -0.241 28.491 28.738 -0.010 0.000 0.926 137 Q HN 0.917 nan 8.270 nan 0.000 0.415 138 A N 0.221 122.987 122.820 -0.090 0.000 1.892 138 A HA -0.195 4.125 4.320 0.000 0.000 0.218 138 A C 2.373 179.850 177.584 -0.179 0.000 1.188 138 A CA 1.819 53.793 52.037 -0.106 0.000 0.631 138 A CB -0.925 18.016 19.000 -0.098 0.000 0.822 138 A HN 0.249 nan 8.150 nan 0.000 0.447 139 V N 0.132 119.899 119.914 -0.244 0.000 2.407 139 V HA -0.267 3.853 4.120 0.000 0.000 0.248 139 V C 2.530 178.243 176.094 -0.636 0.000 1.055 139 V CA 1.943 63.962 62.300 -0.468 0.000 1.049 139 V CB -0.829 30.724 31.823 -0.450 0.000 0.662 139 V HN 0.569 nan 8.190 nan 0.000 0.455 140 L N -0.278 120.734 121.223 -0.350 0.000 2.083 140 L HA -0.133 4.207 4.340 0.000 0.000 0.209 140 L C 2.595 179.385 176.870 -0.133 0.000 1.083 140 L CA 1.495 56.205 54.840 -0.217 0.000 0.752 140 L CB -0.624 41.376 42.059 -0.099 0.000 0.899 140 L HN 0.291 nan 8.230 nan 0.000 0.433 141 S N 0.066 115.698 115.700 -0.113 0.000 2.383 141 S HA -0.149 4.321 4.470 0.000 0.000 0.227 141 S C 1.869 176.434 174.600 -0.059 0.000 1.026 141 S CA 1.005 59.174 58.200 -0.051 0.000 0.981 141 S CB -0.275 62.905 63.200 -0.033 0.000 0.818 141 S HN 0.223 nan 8.310 nan 0.000 0.472 142 L N 1.089 122.231 121.223 -0.136 0.000 2.012 142 L HA -0.106 4.234 4.340 0.000 0.000 0.210 142 L C 1.901 178.772 176.870 0.001 0.000 1.073 142 L CA 1.749 56.530 54.840 -0.099 0.000 0.748 142 L CB -0.758 41.205 42.059 -0.161 0.000 0.891 142 L HN 0.412 nan 8.230 nan 0.000 0.431 143 Y N -0.972 119.281 120.300 -0.077 0.000 2.165 143 Y HA -0.283 4.268 4.550 0.000 0.000 0.286 143 Y C 2.511 178.369 175.900 -0.069 0.000 1.155 143 Y CA 0.408 58.454 58.100 -0.090 0.000 1.164 143 Y CB -0.543 37.843 38.460 -0.123 0.000 0.978 143 Y HN 0.350 nan 8.280 nan 0.000 0.513 144 A N 0.093 122.970 122.820 0.095 0.000 1.978 144 A HA -0.214 4.106 4.320 0.000 0.000 0.220 144 A C 2.153 179.763 177.584 0.044 0.000 1.170 144 A CA 1.841 53.910 52.037 0.053 0.000 0.636 144 A CB -0.864 18.165 19.000 0.048 0.000 0.810 144 A HN 0.460 nan 8.150 nan 0.000 0.448 145 S N -1.187 114.538 115.700 0.041 0.000 2.671 145 S HA 0.384 4.854 4.470 0.000 0.000 0.220 145 S C 1.136 175.754 174.600 0.030 0.000 0.951 145 S CA 0.798 59.017 58.200 0.032 0.000 0.932 145 S CB -0.833 62.382 63.200 0.024 0.000 0.777 145 S HN 1.943 nan 8.310 nan 0.000 0.508 146 G N 1.239 110.060 108.800 0.034 0.000 2.272 146 G HA2 -0.248 3.712 3.960 0.000 0.000 0.280 146 G HA3 -0.248 3.712 3.960 0.000 0.000 0.280 146 G C -0.121 174.790 174.900 0.019 0.000 1.067 146 G CA 0.027 45.138 45.100 0.017 0.000 0.902 146 G HN 0.659 nan 8.290 nan 0.000 0.500 147 R N -1.626 118.900 120.500 0.043 0.000 2.808 147 R HA 0.714 5.054 4.340 0.000 0.000 0.272 147 R C 1.100 177.440 176.300 0.067 0.000 0.995 147 R CA -0.245 55.875 56.100 0.033 0.000 0.917 147 R CB 1.353 31.668 30.300 0.024 0.000 1.217 147 R HN 0.336 nan 8.270 nan 0.000 0.471 148 T N -3.511 111.053 114.554 0.017 0.000 2.975 148 T HA 0.177 4.527 4.350 0.000 0.000 0.257 148 T C 0.308 174.979 174.700 -0.047 0.000 1.003 148 T CA 0.107 62.214 62.100 0.011 0.000 0.932 148 T CB 0.550 69.386 68.868 -0.053 0.000 1.087 148 T HN 0.393 nan 8.240 nan 0.000 0.512 149 T N 0.898 115.427 114.554 -0.042 0.000 2.921 149 T HA 0.735 5.085 4.350 0.000 0.000 0.297 149 T C -0.267 174.440 174.700 0.012 0.000 1.013 149 T CA -0.179 61.906 62.100 -0.024 0.000 0.990 149 T CB 1.643 70.489 68.868 -0.038 0.000 1.023 149 T HN 0.753 nan 8.240 nan 0.000 0.447 150 G N 1.409 110.222 108.800 0.021 0.000 2.320 150 G HA2 0.430 4.391 3.960 0.000 0.000 0.297 150 G HA3 0.430 4.391 3.960 0.000 0.000 0.297 150 G C -2.167 172.729 174.900 -0.007 0.000 1.344 150 G CA -0.842 44.266 45.100 0.014 0.000 0.851 150 G HN 0.858 nan 8.290 nan 0.000 0.567 151 I N 0.617 121.180 120.570 -0.012 0.000 2.436 151 I HA 0.661 4.831 4.170 0.000 0.000 0.289 151 I C -0.608 175.498 176.117 -0.019 0.000 1.010 151 I CA -1.066 60.217 61.300 -0.030 0.000 1.098 151 I CB 1.616 39.586 38.000 -0.051 0.000 1.266 151 I HN 0.349 nan 8.210 nan 0.000 0.434 152 V N 8.242 128.139 119.914 -0.029 0.000 2.439 152 V HA 0.367 4.487 4.120 0.000 0.000 0.282 152 V C 0.227 176.318 176.094 -0.005 0.000 1.039 152 V CA -0.545 61.743 62.300 -0.020 0.000 0.913 152 V CB 1.507 33.307 31.823 -0.039 0.000 0.983 152 V HN 0.651 nan 8.190 nan 0.000 0.460 153 M N 4.969 124.573 119.600 0.006 0.000 2.047 153 M HA 0.423 4.903 4.480 0.000 0.000 0.342 153 M C -1.130 175.177 176.300 0.012 0.000 1.058 153 M CA -0.366 54.941 55.300 0.010 0.000 0.991 153 M CB 0.656 33.265 32.600 0.015 0.000 1.474 153 M HN 0.719 nan 8.290 nan 0.000 0.419 154 D N 2.948 123.362 120.400 0.024 0.000 2.381 154 D HA 0.370 5.010 4.640 0.000 0.000 0.235 154 D C -1.503 174.810 176.300 0.022 0.000 1.068 154 D CA 0.269 54.285 54.000 0.027 0.000 0.832 154 D CB 1.192 42.019 40.800 0.045 0.000 1.101 154 D HN 0.507 nan 8.370 nan 0.000 0.515 155 S N 2.381 118.081 115.700 0.001 0.000 2.605 155 S HA 0.773 5.243 4.470 0.000 0.000 0.308 155 S C 0.106 174.695 174.600 -0.018 0.000 1.113 155 S CA -0.408 57.783 58.200 -0.016 0.000 1.049 155 S CB 0.896 64.082 63.200 -0.022 0.000 1.001 155 S HN 0.524 nan 8.310 nan 0.000 0.480 156 G N 2.684 111.471 108.800 -0.021 0.000 3.356 156 G HA2 0.271 4.231 3.960 0.000 0.000 0.178 156 G HA3 0.271 4.231 3.960 0.000 0.000 0.178 156 G C 0.099 174.975 174.900 -0.039 0.000 1.175 156 G CA -0.116 44.967 45.100 -0.028 0.000 0.840 156 G HN 0.606 nan 8.290 nan 0.000 0.658 157 D N -1.423 118.950 120.400 -0.045 0.000 2.240 157 D HA 0.146 4.787 4.640 0.000 0.000 0.206 157 D C 2.124 178.373 176.300 -0.085 0.000 0.963 157 D CA 1.448 55.411 54.000 -0.061 0.000 0.863 157 D CB 0.117 40.881 40.800 -0.061 0.000 0.973 157 D HN 0.364 nan 8.370 nan 0.000 0.501 158 G N -0.703 108.046 108.800 -0.085 0.000 2.759 158 G HA2 0.320 4.280 3.960 0.000 0.000 0.208 158 G HA3 0.320 4.280 3.960 0.000 0.000 0.208 158 G C -0.108 174.737 174.900 -0.092 0.000 1.076 158 G CA 0.121 45.159 45.100 -0.103 0.000 0.789 158 G HN 0.192 nan 8.290 nan 0.000 0.546 159 V N 0.009 119.876 119.914 -0.079 0.000 3.147 159 V HA 0.727 4.847 4.120 0.000 0.000 0.306 159 V C -1.461 174.556 176.094 -0.128 0.000 1.209 159 V CA -0.570 61.656 62.300 -0.123 0.000 1.023 159 V CB 2.390 34.145 31.823 -0.114 0.000 1.059 159 V HN 0.094 nan 8.190 nan 0.000 0.435 160 S N 2.444 118.014 115.700 -0.216 0.000 2.513 160 S HA 0.816 5.286 4.470 0.000 0.000 0.299 160 S C -1.403 173.002 174.600 -0.324 0.000 1.087 160 S CA -0.424 57.671 58.200 -0.176 0.000 1.012 160 S CB 1.463 64.579 63.200 -0.141 0.000 1.044 160 S HN 0.860 nan 8.310 nan 0.000 0.485 161 H N 0.312 119.352 119.070 -0.049 0.000 2.851 161 H HA 0.542 5.099 4.556 0.000 0.000 0.372 161 H C -0.504 174.793 175.328 -0.051 0.000 1.158 161 H CA -0.677 55.343 56.048 -0.048 0.000 1.159 161 H CB 1.718 31.456 29.762 -0.041 0.000 1.757 161 H HN 0.592 nan 8.280 nan 0.000 0.546 162 T N 0.346 114.946 114.554 0.078 0.000 2.788 162 T HA 0.537 4.887 4.350 0.000 0.000 0.296 162 T C -0.787 173.915 174.700 0.004 0.000 1.009 162 T CA -0.803 61.306 62.100 0.016 0.000 0.949 162 T CB 0.281 69.136 68.868 -0.021 0.000 0.946 162 T HN 0.243 nan 8.240 nan 0.000 0.453 163 V N 5.442 125.346 119.914 -0.018 0.000 2.325 163 V HA 0.402 4.522 4.120 0.000 0.000 0.280 163 V C -2.577 173.478 176.094 -0.065 0.000 1.016 163 V CA -2.124 60.145 62.300 -0.051 0.000 0.818 163 V CB 1.206 32.990 31.823 -0.064 0.000 1.019 163 V HN 0.712 nan 8.190 nan 0.000 0.434 164 P HA 0.479 nan 4.420 nan 0.000 0.280 164 P C -0.681 176.593 177.300 -0.044 0.000 1.244 164 P CA -0.006 63.052 63.100 -0.070 0.000 0.784 164 P CB 0.852 32.490 31.700 -0.103 0.000 0.913 165 I N 3.181 123.745 120.570 -0.009 0.000 2.545 165 I HA 0.422 4.592 4.170 0.000 0.000 0.292 165 I C -0.945 175.238 176.117 0.109 0.000 1.040 165 I CA -0.931 60.380 61.300 0.018 0.000 1.068 165 I CB 2.002 39.966 38.000 -0.060 0.000 1.251 165 I HN 0.307 nan 8.210 nan 0.000 0.424 166 Y N 4.807 125.111 120.300 0.008 0.000 2.346 166 Y HA 0.294 4.844 4.550 0.000 0.000 0.332 166 Y C 0.308 176.245 175.900 0.062 0.000 0.985 166 Y CA -0.511 57.608 58.100 0.031 0.000 1.112 166 Y CB 1.236 39.720 38.460 0.039 0.000 1.170 166 Y HN 0.717 nan 8.280 nan 0.000 0.447 167 E N 4.229 124.124 120.200 -0.509 0.000 2.440 167 E HA -0.298 4.052 4.350 0.000 0.000 0.246 167 E C 0.936 177.470 176.600 -0.110 0.000 1.165 167 E CA 1.108 57.283 56.400 -0.375 0.000 0.726 167 E CB -1.329 28.076 29.700 -0.491 0.000 1.271 167 E HN 1.243 nan 8.360 nan 0.000 0.397 168 G N -1.483 107.241 108.800 -0.126 0.000 2.201 168 G HA2 -0.291 3.670 3.960 0.000 0.000 0.212 168 G HA3 -0.291 3.670 3.960 0.000 0.000 0.212 168 G C -0.283 174.222 174.900 -0.658 0.000 0.994 168 G CA 0.125 45.063 45.100 -0.271 0.000 0.644 168 G HN 0.245 nan 8.290 nan 0.000 0.508 169 Y N 0.658 120.958 120.300 0.000 0.000 2.512 169 Y HA 0.725 5.275 4.550 0.000 0.000 0.348 169 Y C 0.621 176.510 175.900 -0.018 0.000 0.990 169 Y CA -0.478 57.605 58.100 -0.028 0.000 1.033 169 Y CB 1.881 40.298 38.460 -0.072 0.000 1.259 169 Y HN 0.446 nan 8.280 nan 0.000 0.461 170 A N 2.531 125.403 122.820 0.087 0.000 2.406 170 A HA 0.490 4.810 4.320 0.000 0.000 0.243 170 A C -0.684 176.929 177.584 0.048 0.000 1.082 170 A CA -0.262 51.790 52.037 0.024 0.000 0.786 170 A CB 0.041 19.033 19.000 -0.014 0.000 1.029 170 A HN 0.783 nan 8.150 nan 0.000 0.495 171 L N 3.228 124.432 121.223 -0.032 0.000 2.360 171 L HA 0.271 4.611 4.340 0.000 0.000 0.265 171 L C -1.364 175.355 176.870 -0.252 0.000 1.066 171 L CA -1.556 53.219 54.840 -0.108 0.000 0.929 171 L CB 1.377 43.312 42.059 -0.207 0.000 1.306 171 L HN 0.611 nan 8.230 nan 0.000 0.434 172 P HA -0.260 nan 4.420 nan 0.000 0.216 172 P C 1.333 178.577 177.300 -0.094 0.000 1.154 172 P CA 1.675 64.749 63.100 -0.043 0.000 0.865 172 P CB -0.181 31.547 31.700 0.048 0.000 0.789 173 H N -0.181 118.889 119.070 -0.000 0.000 2.489 173 H HA 0.099 4.655 4.556 0.000 0.000 0.295 173 H C 1.363 176.680 175.328 -0.018 0.000 1.082 173 H CA 1.474 57.517 56.048 -0.009 0.000 1.295 173 H CB -0.866 28.887 29.762 -0.015 0.000 1.380 173 H HN 0.128 nan 8.280 nan 0.000 0.548 174 A N 1.242 123.710 122.820 -0.588 0.000 2.348 174 A HA 0.304 4.624 4.320 0.000 0.000 0.224 174 A C 1.013 178.489 177.584 -0.180 0.000 1.227 174 A CA -0.519 51.328 52.037 -0.315 0.000 0.885 174 A CB -0.117 18.651 19.000 -0.386 0.000 0.933 174 A HN 0.218 nan 8.150 nan 0.000 0.506 175 I N 1.183 121.669 120.570 -0.141 0.000 2.529 175 I HA 0.154 4.324 4.170 0.000 0.000 0.284 175 I C -0.617 175.494 176.117 -0.011 0.000 1.082 175 I CA -0.177 61.087 61.300 -0.060 0.000 1.406 175 I CB 0.990 38.964 38.000 -0.043 0.000 1.405 175 I HN 0.030 nan 8.210 nan 0.000 0.548 176 L N 6.547 127.780 121.223 0.017 0.000 2.386 176 L HA 0.515 4.855 4.340 0.000 0.000 0.271 176 L C -0.192 176.699 176.870 0.036 0.000 0.993 176 L CA -0.522 54.324 54.840 0.010 0.000 0.819 176 L CB 1.687 43.727 42.059 -0.032 0.000 1.294 176 L HN 0.578 nan 8.230 nan 0.000 0.414 177 R N 2.799 123.286 120.500 -0.022 0.000 2.532 177 R HA 0.773 5.113 4.340 0.000 0.000 0.295 177 R C -1.639 174.536 176.300 -0.209 0.000 0.968 177 R CA -0.691 55.282 56.100 -0.213 0.000 0.916 177 R CB 1.545 31.776 30.300 -0.114 0.000 1.124 177 R HN 0.446 nan 8.270 nan 0.000 0.463 178 L N 3.907 124.959 121.223 -0.286 0.000 2.415 178 L HA 0.361 4.702 4.340 0.000 0.000 0.268 178 L C -1.478 175.277 176.870 -0.191 0.000 0.984 178 L CA -0.369 54.355 54.840 -0.193 0.000 0.853 178 L CB 1.811 43.767 42.059 -0.171 0.000 1.215 178 L HN 0.636 nan 8.230 nan 0.000 0.419 179 D N 6.205 126.517 120.400 -0.147 0.000 2.600 179 D HA 0.263 4.903 4.640 0.000 0.000 0.226 179 D C -0.633 175.598 176.300 -0.115 0.000 1.119 179 D CA 0.833 54.757 54.000 -0.126 0.000 1.051 179 D CB -0.044 40.699 40.800 -0.096 0.000 1.106 179 D HN 0.447 nan 8.370 nan 0.000 0.491 180 L N 0.687 121.835 121.223 -0.125 0.000 2.580 180 L HA 0.620 4.960 4.340 0.000 0.000 0.266 180 L C -1.277 175.529 176.870 -0.106 0.000 0.955 180 L CA -0.239 54.532 54.840 -0.115 0.000 0.886 180 L CB 1.105 43.085 42.059 -0.131 0.000 1.263 180 L HN 0.258 nan 8.230 nan 0.000 0.406 181 A N 2.802 125.575 122.820 -0.079 0.000 3.201 181 A HA 0.671 4.992 4.320 0.000 0.000 0.303 181 A C 0.811 178.385 177.584 -0.018 0.000 1.173 181 A CA 0.153 52.157 52.037 -0.055 0.000 0.621 181 A CB 0.063 19.022 19.000 -0.068 0.000 1.468 181 A HN 0.754 nan 8.150 nan 0.000 0.632 182 G N -0.262 108.533 108.800 -0.007 0.000 2.469 182 G HA2 -0.215 3.745 3.960 0.000 0.000 0.219 182 G HA3 -0.215 3.745 3.960 0.000 0.000 0.219 182 G C 1.413 176.316 174.900 0.004 0.000 1.150 182 G CA 1.416 46.524 45.100 0.014 0.000 0.763 182 G HN 0.646 nan 8.290 nan 0.000 0.561 183 R N 0.178 120.658 120.500 -0.034 0.000 2.091 183 R HA -0.079 4.261 4.340 0.000 0.000 0.238 183 R C 2.240 178.532 176.300 -0.014 0.000 1.136 183 R CA 1.543 57.617 56.100 -0.043 0.000 0.959 183 R CB -0.308 29.933 30.300 -0.098 0.000 0.856 183 R HN 0.345 nan 8.270 nan 0.000 0.437 184 D N 0.418 120.807 120.400 -0.018 0.000 2.144 184 D HA -0.155 4.485 4.640 0.000 0.000 0.199 184 D C 1.873 178.202 176.300 0.049 0.000 0.984 184 D CA 0.939 54.936 54.000 -0.005 0.000 0.834 184 D CB 0.050 40.825 40.800 -0.041 0.000 0.955 184 D HN 0.076 nan 8.370 nan 0.000 0.465 185 L N 0.885 122.146 121.223 0.064 0.000 2.072 185 L HA -0.090 4.250 4.340 0.000 0.000 0.205 185 L C 2.549 179.502 176.870 0.139 0.000 1.079 185 L CA 1.470 56.389 54.840 0.132 0.000 0.752 185 L CB -1.032 41.126 42.059 0.165 0.000 0.906 185 L HN -0.036 nan 8.230 nan 0.000 0.436 186 T N -0.762 113.841 114.554 0.082 0.000 2.674 186 T HA -0.182 4.168 4.350 0.000 0.000 0.265 186 T C 1.473 176.194 174.700 0.034 0.000 1.039 186 T CA 1.591 63.712 62.100 0.036 0.000 1.150 186 T CB -0.262 68.612 68.868 0.010 0.000 0.864 186 T HN 0.281 nan 8.240 nan 0.000 0.427 187 D N 0.041 120.472 120.400 0.053 0.000 2.133 187 D HA -0.106 4.535 4.640 0.000 0.000 0.195 187 D C 1.699 178.064 176.300 0.108 0.000 0.997 187 D CA 1.032 55.071 54.000 0.064 0.000 0.840 187 D CB -0.461 40.374 40.800 0.059 0.000 0.947 187 D HN 0.405 nan 8.370 nan 0.000 0.452 188 Y N 0.560 120.857 120.300 -0.005 0.000 2.224 188 Y HA -0.159 4.391 4.550 0.000 0.000 0.289 188 Y C 2.190 178.083 175.900 -0.012 0.000 1.146 188 Y CA 1.156 59.254 58.100 -0.002 0.000 1.182 188 Y CB -0.323 38.141 38.460 0.007 0.000 0.983 188 Y HN -0.108 nan 8.280 nan 0.000 0.524 189 M N -0.496 119.062 119.600 -0.070 0.000 2.296 189 M HA -0.141 4.339 4.480 0.000 0.000 0.265 189 M C 1.843 178.041 176.300 -0.169 0.000 1.064 189 M CA 1.618 56.805 55.300 -0.188 0.000 1.109 189 M CB -0.405 32.124 32.600 -0.118 0.000 1.396 189 M HN 0.325 nan 8.290 nan 0.000 0.430 190 M N -0.460 119.089 119.600 -0.086 0.000 2.099 190 M HA -0.196 4.284 4.480 0.000 0.000 0.262 190 M C 2.190 178.509 176.300 0.031 0.000 1.067 190 M CA 1.906 57.200 55.300 -0.009 0.000 1.124 190 M CB -0.470 32.157 32.600 0.044 0.000 1.353 190 M HN 0.284 nan 8.290 nan 0.000 0.410 191 K N 1.467 121.854 120.400 -0.021 0.000 2.057 191 K HA -0.158 4.162 4.320 0.000 0.000 0.206 191 K C 1.675 178.221 176.600 -0.090 0.000 1.050 191 K CA 1.583 57.855 56.287 -0.025 0.000 0.935 191 K CB -0.360 32.148 32.500 0.013 0.000 0.715 191 K HN 0.549 nan 8.250 nan 0.000 0.439 192 I N -1.821 118.612 120.570 -0.229 0.000 2.876 192 I HA -0.056 4.114 4.170 0.000 0.000 0.264 192 I C 1.777 177.828 176.117 -0.110 0.000 1.204 192 I CA 0.546 61.701 61.300 -0.242 0.000 1.485 192 I CB -0.112 37.612 38.000 -0.460 0.000 1.103 192 I HN 0.052 nan 8.210 nan 0.000 0.446 193 L N 0.960 122.166 121.223 -0.029 0.000 2.131 193 L HA -0.068 4.273 4.340 0.000 0.000 0.206 193 L C 2.659 179.666 176.870 0.228 0.000 1.087 193 L CA 1.307 56.233 54.840 0.143 0.000 0.767 193 L CB -0.591 41.580 42.059 0.187 0.000 0.917 193 L HN 0.253 nan 8.230 nan 0.000 0.441 194 T N -0.349 114.312 114.554 0.178 0.000 2.652 194 T HA -0.229 4.121 4.350 0.000 0.000 0.267 194 T C 1.635 176.344 174.700 0.014 0.000 1.039 194 T CA 1.568 63.733 62.100 0.108 0.000 1.153 194 T CB -0.206 68.708 68.868 0.077 0.000 0.863 194 T HN 0.381 nan 8.240 nan 0.000 0.428 195 E N 0.450 120.640 120.200 -0.016 0.000 2.209 195 E HA -0.146 4.204 4.350 0.000 0.000 0.196 195 E C 2.315 178.870 176.600 -0.076 0.000 0.993 195 E CA 0.595 56.965 56.400 -0.050 0.000 0.819 195 E CB -0.132 29.531 29.700 -0.062 0.000 0.745 195 E HN 0.308 nan 8.360 nan 0.000 0.477 196 R N -0.557 119.896 120.500 -0.078 0.000 2.189 196 R HA -0.110 4.230 4.340 0.000 0.000 0.223 196 R C 1.248 177.396 176.300 -0.253 0.000 1.092 196 R CA 1.203 57.220 56.100 -0.139 0.000 0.989 196 R CB 0.158 30.395 30.300 -0.104 0.000 0.876 196 R HN 0.320 nan 8.270 nan 0.000 0.457 197 G N -2.071 106.582 108.800 -0.245 0.000 2.624 197 G HA2 -0.202 3.758 3.960 0.000 0.000 0.190 197 G HA3 -0.202 3.758 3.960 0.000 0.000 0.190 197 G C -0.065 174.654 174.900 -0.300 0.000 1.008 197 G CA -0.297 44.625 45.100 -0.296 0.000 0.731 197 G HN 0.255 nan 8.290 nan 0.000 0.478 198 Y N 0.888 121.175 120.300 -0.021 0.000 2.286 198 Y HA 0.652 5.202 4.550 0.000 0.000 0.347 198 Y C 1.098 176.898 175.900 -0.166 0.000 1.351 198 Y CA 0.273 58.316 58.100 -0.095 0.000 1.640 198 Y CB 1.060 39.506 38.460 -0.024 0.000 1.560 198 Y HN 0.130 nan 8.280 nan 0.000 0.574 199 S N 0.657 116.232 115.700 -0.209 0.000 2.775 199 S HA 0.496 4.966 4.470 0.000 0.000 0.277 199 S C -1.725 172.580 174.600 -0.491 0.000 1.156 199 S CA -0.569 57.494 58.200 -0.228 0.000 1.081 199 S CB -0.434 62.673 63.200 -0.154 0.000 1.054 199 S HN 0.462 nan 8.310 nan 0.000 0.482 200 F N 3.311 123.284 119.950 0.037 0.000 2.532 200 F HA 0.354 4.881 4.527 0.000 0.000 0.365 200 F C 1.316 177.122 175.800 0.010 0.000 1.112 200 F CA -0.548 57.462 58.000 0.016 0.000 1.082 200 F CB 2.037 41.037 39.000 0.000 0.000 1.319 200 F HN 0.658 nan 8.300 nan 0.000 0.457 201 T N -3.318 111.315 114.554 0.132 0.000 3.028 201 T HA 0.097 4.447 4.350 0.000 0.000 0.262 201 T C 0.675 175.419 174.700 0.073 0.000 0.916 201 T CA 0.293 62.446 62.100 0.087 0.000 0.873 201 T CB -0.033 68.862 68.868 0.046 0.000 1.232 201 T HN 0.391 nan 8.240 nan 0.000 0.529 202 T N -0.076 114.523 114.554 0.076 0.000 2.874 202 T HA 0.394 4.744 4.350 0.000 0.000 0.281 202 T C 1.368 176.109 174.700 0.069 0.000 0.994 202 T CA 0.100 62.236 62.100 0.060 0.000 1.015 202 T CB 1.009 69.905 68.868 0.047 0.000 1.028 202 T HN -0.024 nan 8.240 nan 0.000 0.523 203 T N 1.466 116.052 114.554 0.053 0.000 2.665 203 T HA -0.126 4.224 4.350 0.000 0.000 0.268 203 T C 2.331 177.066 174.700 0.057 0.000 1.035 203 T CA 1.844 63.975 62.100 0.052 0.000 1.151 203 T CB -0.952 67.940 68.868 0.040 0.000 0.862 203 T HN 0.824 nan 8.240 nan 0.000 0.438 204 A N 0.997 123.851 122.820 0.056 0.000 1.972 204 A HA -0.118 4.202 4.320 0.000 0.000 0.219 204 A C 2.147 179.787 177.584 0.093 0.000 1.169 204 A CA 1.697 53.772 52.037 0.062 0.000 0.635 204 A CB -0.460 18.573 19.000 0.054 0.000 0.810 204 A HN 0.585 nan 8.150 nan 0.000 0.446 205 E N -0.947 119.327 120.200 0.123 0.000 2.158 205 E HA -0.122 4.228 4.350 0.000 0.000 0.191 205 E C 2.220 178.903 176.600 0.139 0.000 0.982 205 E CA 0.785 57.316 56.400 0.220 0.000 0.823 205 E CB -0.098 29.778 29.700 0.294 0.000 0.766 205 E HN 0.640 nan 8.360 nan 0.000 0.468 206 R N 1.183 121.736 120.500 0.088 0.000 2.080 206 R HA -0.191 4.149 4.340 0.000 0.000 0.236 206 R C 1.897 178.202 176.300 0.009 0.000 1.137 206 R CA 1.571 57.694 56.100 0.038 0.000 0.943 206 R CB 0.010 30.337 30.300 0.046 0.000 0.846 206 R HN 0.027 nan 8.270 nan 0.000 0.431 207 E N 0.732 120.952 120.200 0.032 0.000 2.070 207 E HA -0.231 4.119 4.350 0.000 0.000 0.197 207 E C 2.111 178.713 176.600 0.004 0.000 1.004 207 E CA 1.581 57.996 56.400 0.025 0.000 0.805 207 E CB -0.336 29.388 29.700 0.040 0.000 0.744 207 E HN 0.509 nan 8.360 nan 0.000 0.451 208 I N 0.628 121.207 120.570 0.015 0.000 2.226 208 I HA -0.244 3.926 4.170 0.000 0.000 0.245 208 I C 2.433 178.431 176.117 -0.199 0.000 1.100 208 I CA 0.791 62.084 61.300 -0.011 0.000 1.374 208 I CB -0.245 37.807 38.000 0.087 0.000 1.057 208 I HN -0.066 nan 8.210 nan 0.000 0.413 209 V N 0.683 120.436 119.914 -0.268 0.000 2.427 209 V HA -0.268 3.852 4.120 0.000 0.000 0.248 209 V C 2.591 178.550 176.094 -0.225 0.000 1.051 209 V CA 1.834 63.906 62.300 -0.380 0.000 1.048 209 V CB -0.825 30.776 31.823 -0.370 0.000 0.666 209 V HN 0.416 nan 8.190 nan 0.000 0.456 210 R N 0.393 120.820 120.500 -0.122 0.000 2.091 210 R HA -0.264 4.076 4.340 0.000 0.000 0.238 210 R C 2.070 178.324 176.300 -0.077 0.000 1.136 210 R CA 2.439 58.497 56.100 -0.069 0.000 0.959 210 R CB -0.414 29.868 30.300 -0.030 0.000 0.856 210 R HN 0.610 nan 8.270 nan 0.000 0.437 211 D N -0.375 119.976 120.400 -0.082 0.000 2.149 211 D HA -0.083 4.558 4.640 0.000 0.000 0.201 211 D C 1.845 178.069 176.300 -0.127 0.000 0.972 211 D CA 1.049 55.021 54.000 -0.047 0.000 0.835 211 D CB 0.092 40.917 40.800 0.041 0.000 0.966 211 D HN 0.314 nan 8.370 nan 0.000 0.476 212 I N 0.272 120.637 120.570 -0.341 0.000 2.252 212 I HA -0.209 3.961 4.170 0.000 0.000 0.245 212 I C 2.450 178.461 176.117 -0.178 0.000 1.102 212 I CA 0.880 61.897 61.300 -0.472 0.000 1.385 212 I CB -0.257 37.311 38.000 -0.720 0.000 1.064 212 I HN 0.029 nan 8.210 nan 0.000 0.414 213 K N 1.332 121.658 120.400 -0.123 0.000 2.044 213 K HA -0.247 4.073 4.320 0.000 0.000 0.210 213 K C 1.850 178.480 176.600 0.050 0.000 1.049 213 K CA 1.938 58.241 56.287 0.027 0.000 0.927 213 K CB -0.072 32.461 32.500 0.055 0.000 0.713 213 K HN 0.374 nan 8.250 nan 0.000 0.443 214 E N -0.296 119.885 120.200 -0.032 0.000 2.274 214 E HA -0.101 4.249 4.350 0.000 0.000 0.194 214 E C 1.805 178.403 176.600 -0.005 0.000 0.996 214 E CA 0.655 57.017 56.400 -0.063 0.000 0.840 214 E CB 0.266 29.922 29.700 -0.073 0.000 0.772 214 E HN 0.195 nan 8.360 nan 0.000 0.491 215 K N -0.069 120.352 120.400 0.034 0.000 2.276 215 K HA 0.143 4.463 4.320 0.000 0.000 0.198 215 K C 1.696 178.360 176.600 0.107 0.000 1.052 215 K CA 0.501 56.833 56.287 0.075 0.000 0.984 215 K CB 0.603 33.177 32.500 0.123 0.000 0.836 215 K HN 0.142 nan 8.250 nan 0.000 0.490 216 L N 0.235 121.526 121.223 0.113 0.000 2.858 216 L HA 0.321 4.661 4.340 0.000 0.000 0.251 216 L C 0.713 177.730 176.870 0.244 0.000 1.149 216 L CA -0.320 54.615 54.840 0.159 0.000 0.955 216 L CB 0.611 42.743 42.059 0.123 0.000 1.289 216 L HN -0.136 nan 8.230 nan 0.000 0.542 217 A N 0.524 123.502 122.820 0.263 0.000 2.313 217 A HA 0.542 4.862 4.320 0.000 0.000 0.261 217 A C -0.776 177.104 177.584 0.493 0.000 1.090 217 A CA 0.075 52.310 52.037 0.331 0.000 0.807 217 A CB 0.188 19.411 19.000 0.372 0.000 1.055 217 A HN 0.329 nan 8.150 nan 0.000 0.492 218 Y N -2.625 117.816 120.300 0.235 0.000 2.641 218 Y HA 0.574 5.124 4.550 0.000 0.000 0.333 218 Y C -1.298 174.682 175.900 0.134 0.000 1.174 218 Y CA -1.391 56.839 58.100 0.216 0.000 1.057 218 Y CB 0.666 39.233 38.460 0.179 0.000 1.322 218 Y HN 0.411 nan 8.280 nan 0.000 0.457 219 V N 2.901 122.959 119.914 0.239 0.000 2.407 219 V HA 0.735 4.855 4.120 0.000 0.000 0.278 219 V C 0.426 176.593 176.094 0.122 0.000 1.037 219 V CA -0.267 62.077 62.300 0.073 0.000 0.900 219 V CB 0.884 32.769 31.823 0.102 0.000 0.983 219 V HN 1.027 nan 8.190 nan 0.000 0.459 220 A N 4.128 126.950 122.820 0.004 0.000 2.425 220 A HA 0.430 4.750 4.320 0.000 0.000 0.249 220 A C 0.889 178.434 177.584 -0.065 0.000 1.084 220 A CA -0.265 51.759 52.037 -0.022 0.000 0.781 220 A CB 0.368 19.248 19.000 -0.200 0.000 1.019 220 A HN 0.893 nan 8.150 nan 0.000 0.490 221 L N 0.765 121.954 121.223 -0.056 0.000 2.093 221 L HA 0.040 4.380 4.340 0.000 0.000 0.208 221 L C 0.343 177.147 176.870 -0.111 0.000 1.085 221 L CA 2.022 56.805 54.840 -0.095 0.000 0.755 221 L CB -0.036 41.984 42.059 -0.065 0.000 0.904 221 L HN 0.732 nan 8.230 nan 0.000 0.435 222 D N -1.662 118.683 120.400 -0.092 0.000 2.440 222 D HA 0.042 4.682 4.640 0.000 0.000 0.252 222 D C 0.693 176.960 176.300 -0.054 0.000 1.180 222 D CA -0.487 53.472 54.000 -0.069 0.000 0.894 222 D CB 0.577 41.333 40.800 -0.073 0.000 1.111 222 D HN 0.067 nan 8.370 nan 0.000 0.544 223 F N 3.583 123.455 119.950 -0.131 0.000 2.095 223 F HA -0.174 4.353 4.527 0.000 0.000 0.298 223 F C 1.805 177.599 175.800 -0.010 0.000 1.104 223 F CA 1.676 59.638 58.000 -0.064 0.000 1.232 223 F CB 0.368 39.376 39.000 0.014 0.000 0.987 223 F HN 0.372 nan 8.300 nan 0.000 0.475 224 E N 0.445 120.593 120.200 -0.087 0.000 2.072 224 E HA -0.156 4.194 4.350 0.000 0.000 0.191 224 E C 2.466 178.964 176.600 -0.169 0.000 0.985 224 E CA 1.104 57.409 56.400 -0.158 0.000 0.801 224 E CB -0.978 28.714 29.700 -0.015 0.000 0.750 224 E HN 0.470 nan 8.360 nan 0.000 0.452 225 A N 2.066 124.810 122.820 -0.127 0.000 1.917 225 A HA -0.230 4.090 4.320 0.000 0.000 0.219 225 A C 2.074 179.554 177.584 -0.174 0.000 1.182 225 A CA 1.528 53.493 52.037 -0.121 0.000 0.633 225 A CB -0.359 18.583 19.000 -0.097 0.000 0.819 225 A HN 0.117 nan 8.150 nan 0.000 0.448 226 E N -0.778 119.246 120.200 -0.294 0.000 2.072 226 E HA -0.138 4.212 4.350 0.000 0.000 0.191 226 E C 2.099 178.560 176.600 -0.232 0.000 0.985 226 E CA 0.985 57.122 56.400 -0.439 0.000 0.801 226 E CB -0.350 28.714 29.700 -1.061 0.000 0.750 226 E HN 0.532 nan 8.360 nan 0.000 0.452 227 M N 0.645 120.121 119.600 -0.207 0.000 2.149 227 M HA -0.195 4.285 4.480 0.000 0.000 0.261 227 M C 2.136 178.426 176.300 -0.016 0.000 1.064 227 M CA 1.483 56.765 55.300 -0.029 0.000 1.102 227 M CB -0.814 31.634 32.600 -0.252 0.000 1.369 227 M HN 0.018 nan 8.290 nan 0.000 0.408 228 Q N -0.222 119.537 119.800 -0.067 0.000 1.967 228 Q HA -0.105 4.235 4.340 0.000 0.000 0.202 228 Q C 2.099 178.090 176.000 -0.015 0.000 0.985 228 Q CA 2.414 58.193 55.803 -0.040 0.000 0.839 228 Q CB -0.888 27.820 28.738 -0.049 0.000 0.906 228 Q HN 0.424 nan 8.270 nan 0.000 0.423 229 T N 0.496 115.034 114.554 -0.026 0.000 2.685 229 T HA -0.280 4.070 4.350 0.000 0.000 0.268 229 T C 1.675 176.400 174.700 0.040 0.000 1.034 229 T CA 1.539 63.637 62.100 -0.003 0.000 1.149 229 T CB -0.531 68.324 68.868 -0.022 0.000 0.860 229 T HN 0.455 nan 8.240 nan 0.000 0.449 230 A N 0.886 123.759 122.820 0.089 0.000 1.969 230 A HA 0.230 4.551 4.320 0.000 0.000 0.218 230 A C 2.546 180.172 177.584 0.070 0.000 1.169 230 A CA 1.709 53.828 52.037 0.137 0.000 0.635 230 A CB -0.822 18.335 19.000 0.263 0.000 0.810 230 A HN 0.527 nan 8.150 nan 0.000 0.445 231 A N -0.947 121.898 122.820 0.042 0.000 2.067 231 A HA 0.109 4.429 4.320 0.000 0.000 0.217 231 A C 2.087 179.678 177.584 0.012 0.000 1.156 231 A CA 1.728 53.775 52.037 0.017 0.000 0.683 231 A CB -0.247 18.754 19.000 0.001 0.000 0.808 231 A HN 0.444 nan 8.150 nan 0.000 0.455 232 S N -1.726 113.982 115.700 0.013 0.000 2.526 232 S HA 0.275 4.746 4.470 0.000 0.000 0.220 232 S C 0.690 175.297 174.600 0.012 0.000 1.017 232 S CA 0.182 58.387 58.200 0.008 0.000 0.930 232 S CB 0.305 63.506 63.200 0.001 0.000 0.856 232 S HN 0.370 nan 8.310 nan 0.000 0.497 233 S N -0.114 115.598 115.700 0.021 0.000 2.745 233 S HA 0.636 5.106 4.470 0.000 0.000 0.306 233 S C 0.329 174.951 174.600 0.036 0.000 1.137 233 S CA -0.466 57.749 58.200 0.025 0.000 0.900 233 S CB 1.936 65.150 63.200 0.023 0.000 1.176 233 S HN 0.042 nan 8.310 nan 0.000 0.520 234 S N -0.135 115.588 115.700 0.038 0.000 2.733 234 S HA 0.352 4.822 4.470 0.000 0.000 0.247 234 S C 1.357 175.991 174.600 0.056 0.000 1.043 234 S CA 0.434 58.663 58.200 0.047 0.000 1.066 234 S CB -0.215 63.008 63.200 0.038 0.000 1.045 234 S HN 0.718 nan 8.310 nan 0.000 0.586 235 A N 1.398 124.248 122.820 0.050 0.000 1.986 235 A HA 0.028 4.348 4.320 0.000 0.000 0.220 235 A C 1.634 179.256 177.584 0.064 0.000 1.171 235 A CA 1.255 53.319 52.037 0.045 0.000 0.640 235 A CB -0.526 18.493 19.000 0.031 0.000 0.811 235 A HN 0.584 nan 8.150 nan 0.000 0.451 236 L N -0.700 120.584 121.223 0.103 0.000 2.592 236 L HA 0.127 4.467 4.340 0.000 0.000 0.227 236 L C 0.505 177.476 176.870 0.168 0.000 1.127 236 L CA -0.268 54.667 54.840 0.157 0.000 0.884 236 L CB -0.223 41.999 42.059 0.271 0.000 1.065 236 L HN 0.362 nan 8.230 nan 0.000 0.457 237 E N 0.874 121.147 120.200 0.123 0.000 2.390 237 E HA 0.224 4.575 4.350 0.000 0.000 0.261 237 E C -0.236 176.429 176.600 0.109 0.000 1.076 237 E CA 0.110 56.580 56.400 0.116 0.000 0.905 237 E CB 0.800 30.555 29.700 0.093 0.000 0.984 237 E HN -0.071 nan 8.360 nan 0.000 0.427 238 K N 0.707 121.176 120.400 0.115 0.000 2.477 238 K HA 0.413 4.733 4.320 0.000 0.000 0.255 238 K C -1.087 175.581 176.600 0.114 0.000 0.952 238 K CA -0.711 55.642 56.287 0.109 0.000 0.826 238 K CB 2.249 34.823 32.500 0.124 0.000 1.331 238 K HN 0.339 nan 8.250 nan 0.000 0.437 239 S N 0.839 116.601 115.700 0.103 0.000 2.578 239 S HA 0.509 4.979 4.470 0.000 0.000 0.283 239 S C -1.190 173.498 174.600 0.146 0.000 1.195 239 S CA -0.552 57.711 58.200 0.104 0.000 1.050 239 S CB 0.653 63.890 63.200 0.062 0.000 1.012 239 S HN 0.503 nan 8.310 nan 0.000 0.511 240 Y N 1.311 121.608 120.300 -0.005 0.000 2.421 240 Y HA 0.384 4.934 4.550 0.000 0.000 0.339 240 Y C -0.624 175.264 175.900 -0.021 0.000 0.996 240 Y CA -0.662 57.428 58.100 -0.017 0.000 1.046 240 Y CB 1.246 39.683 38.460 -0.037 0.000 1.226 240 Y HN 0.681 nan 8.280 nan 0.000 0.445 241 E N 6.798 126.612 120.200 -0.645 0.000 2.081 241 E HA 0.358 4.708 4.350 0.000 0.000 0.281 241 E C -1.013 175.312 176.600 -0.459 0.000 0.986 241 E CA -0.427 55.724 56.400 -0.416 0.000 0.796 241 E CB 0.600 30.132 29.700 -0.280 0.000 1.085 241 E HN 0.734 nan 8.360 nan 0.000 0.398 242 L N 5.609 126.769 121.223 -0.105 0.000 2.476 242 L HA 0.131 4.471 4.340 0.000 0.000 0.264 242 L C -1.401 175.464 176.870 -0.008 0.000 1.224 242 L CA -1.560 53.313 54.840 0.054 0.000 0.821 242 L CB 0.073 42.211 42.059 0.130 0.000 1.101 242 L HN 0.554 nan 8.230 nan 0.000 0.488 243 P HA -0.186 nan 4.420 nan 0.000 0.218 243 P C 0.530 177.832 177.300 0.003 0.000 1.146 243 P CA 1.222 64.331 63.100 0.015 0.000 0.813 243 P CB -0.027 31.697 31.700 0.041 0.000 0.778 244 D N -2.615 117.790 120.400 0.009 0.000 2.340 244 D HA 0.099 4.739 4.640 0.000 0.000 0.220 244 D C 1.501 177.796 176.300 -0.008 0.000 1.039 244 D CA 0.763 54.765 54.000 0.002 0.000 0.866 244 D CB -0.751 40.054 40.800 0.008 0.000 0.913 244 D HN 0.242 nan 8.370 nan 0.000 0.523 245 G N -0.411 108.377 108.800 -0.020 0.000 2.232 245 G HA2 -0.286 3.674 3.960 0.000 0.000 0.226 245 G HA3 -0.286 3.674 3.960 0.000 0.000 0.226 245 G C 0.156 175.042 174.900 -0.022 0.000 0.996 245 G CA -0.064 45.020 45.100 -0.027 0.000 0.626 245 G HN 0.447 nan 8.290 nan 0.000 0.509 246 Q N 0.383 120.177 119.800 -0.010 0.000 2.361 246 Q HA 0.463 4.803 4.340 0.000 0.000 0.276 246 Q C -0.081 175.914 176.000 -0.008 0.000 1.022 246 Q CA 0.191 55.993 55.803 -0.001 0.000 0.898 246 Q CB 1.885 30.628 28.738 0.008 0.000 1.246 246 Q HN 0.248 nan 8.270 nan 0.000 0.410 247 V N 4.523 124.437 119.914 0.001 0.000 2.398 247 V HA 0.430 4.550 4.120 0.000 0.000 0.286 247 V C 0.177 176.283 176.094 0.020 0.000 1.026 247 V CA -0.573 61.730 62.300 0.005 0.000 0.868 247 V CB 0.826 32.657 31.823 0.012 0.000 0.982 247 V HN 0.635 nan 8.190 nan 0.000 0.443 248 I N 1.493 122.063 120.570 0.001 0.000 2.947 248 I HA 0.791 4.961 4.170 0.000 0.000 0.314 248 I C -0.200 175.958 176.117 0.068 0.000 1.028 248 I CA -0.370 60.873 61.300 -0.094 0.000 1.077 248 I CB 2.443 40.098 38.000 -0.575 0.000 1.274 248 I HN 0.429 nan 8.210 nan 0.000 0.485 249 T N 4.761 119.438 114.554 0.206 0.000 2.809 249 T HA 0.555 4.905 4.350 0.000 0.000 0.284 249 T C -0.258 174.583 174.700 0.235 0.000 0.992 249 T CA -0.314 61.909 62.100 0.206 0.000 0.957 249 T CB 1.057 70.040 68.868 0.193 0.000 0.942 249 T HN 0.287 nan 8.240 nan 0.000 0.439 250 I N 2.967 123.626 120.570 0.149 0.000 2.359 250 I HA 0.514 4.684 4.170 0.000 0.000 0.294 250 I C 0.964 177.135 176.117 0.090 0.000 0.987 250 I CA -0.310 61.055 61.300 0.108 0.000 1.225 250 I CB 1.047 39.077 38.000 0.052 0.000 1.366 250 I HN 0.780 nan 8.210 nan 0.000 0.466 251 G N 4.998 113.827 108.800 0.048 0.000 3.110 251 G HA2 -0.006 3.954 3.960 0.000 0.000 0.207 251 G HA3 -0.006 3.954 3.960 0.000 0.000 0.207 251 G C 0.760 175.630 174.900 -0.050 0.000 1.841 251 G CA 0.034 45.157 45.100 0.037 0.000 0.751 251 G HN 0.580 nan 8.290 nan 0.000 0.771 252 N N 0.996 119.588 118.700 -0.178 0.000 2.573 252 N HA 0.003 4.743 4.740 0.000 0.000 0.187 252 N C 1.327 176.377 175.510 -0.768 0.000 1.107 252 N CA 1.213 53.886 53.050 -0.629 0.000 0.918 252 N CB -0.036 38.177 38.487 -0.457 0.000 0.966 252 N HN 0.420 nan 8.380 nan 0.000 0.448 253 E N 0.614 120.594 120.200 -0.367 0.000 2.204 253 E HA 0.016 4.366 4.350 0.000 0.000 0.194 253 E C 1.804 178.247 176.600 -0.262 0.000 0.989 253 E CA 0.624 56.852 56.400 -0.287 0.000 0.824 253 E CB -0.064 29.533 29.700 -0.171 0.000 0.756 253 E HN 0.423 nan 8.360 nan 0.000 0.477 254 R N -0.178 120.195 120.500 -0.213 0.000 2.103 254 R HA -0.165 4.175 4.340 0.000 0.000 0.242 254 R C 1.934 178.101 176.300 -0.221 0.000 1.142 254 R CA 1.887 57.938 56.100 -0.082 0.000 0.960 254 R CB -0.403 29.998 30.300 0.168 0.000 0.858 254 R HN 0.388 nan 8.270 nan 0.000 0.439 255 F N -1.576 118.174 119.950 -0.333 0.000 2.678 255 F HA 0.342 4.869 4.527 0.000 0.000 0.291 255 F C 1.790 177.562 175.800 -0.047 0.000 1.123 255 F CA -0.448 57.299 58.000 -0.423 0.000 1.395 255 F CB -0.149 38.450 39.000 -0.668 0.000 1.121 255 F HN -0.309 nan 8.300 nan 0.000 0.592 256 R N 0.291 120.690 120.500 -0.169 0.000 2.148 256 R HA -0.083 4.257 4.340 0.000 0.000 0.223 256 R C 2.291 178.733 176.300 0.237 0.000 1.088 256 R CA 1.143 57.358 56.100 0.190 0.000 0.985 256 R CB -0.958 29.412 30.300 0.117 0.000 0.880 256 R HN 0.562 nan 8.270 nan 0.000 0.451 257 C N 1.996 121.328 119.300 0.054 0.000 2.455 257 C HA -0.019 4.441 4.460 0.000 0.000 0.281 257 C C -0.532 174.469 174.990 0.018 0.000 1.237 257 C CA 0.742 59.841 59.018 0.134 0.000 1.726 257 C CB -1.002 26.745 27.740 0.011 0.000 2.068 257 C HN 0.259 nan 8.230 nan 0.000 0.466 258 P HA -0.060 nan 4.420 nan 0.000 0.226 258 P C 1.152 178.321 177.300 -0.220 0.000 1.153 258 P CA 1.590 64.377 63.100 -0.521 0.000 0.777 258 P CB -0.360 30.623 31.700 -1.195 0.000 0.794 259 E N 1.050 121.179 120.200 -0.118 0.000 2.209 259 E HA -0.161 4.189 4.350 0.000 0.000 0.196 259 E C 1.965 178.324 176.600 -0.402 0.000 0.993 259 E CA 1.268 57.533 56.400 -0.224 0.000 0.819 259 E CB -1.122 28.327 29.700 -0.418 0.000 0.745 259 E HN 0.132 nan 8.360 nan 0.000 0.477 260 A N 0.145 122.789 122.820 -0.293 0.000 2.024 260 A HA -0.145 4.175 4.320 0.000 0.000 0.220 260 A C 2.131 179.512 177.584 -0.338 0.000 1.164 260 A CA 1.223 53.028 52.037 -0.386 0.000 0.643 260 A CB -0.600 18.203 19.000 -0.328 0.000 0.806 260 A HN 0.361 nan 8.150 nan 0.000 0.451 261 L N -2.192 118.845 121.223 -0.311 0.000 2.046 261 L HA -0.155 4.185 4.340 0.000 0.000 0.208 261 L C 2.225 178.779 176.870 -0.526 0.000 1.077 261 L CA 1.354 55.939 54.840 -0.426 0.000 0.747 261 L CB -0.450 41.280 42.059 -0.548 0.000 0.896 261 L HN 0.454 nan 8.230 nan 0.000 0.432 262 F N -1.022 118.786 119.950 -0.237 0.000 2.569 262 F HA 0.037 4.564 4.527 0.000 0.000 0.295 262 F C 1.067 176.728 175.800 -0.231 0.000 1.115 262 F CA 0.309 58.191 58.000 -0.197 0.000 1.450 262 F CB 0.107 38.889 39.000 -0.363 0.000 1.107 262 F HN 0.024 nan 8.300 nan 0.000 0.563 263 Q N 0.501 120.101 119.800 -0.334 0.000 2.798 263 Q HA 0.194 4.534 4.340 0.000 0.000 0.250 263 Q C -2.117 173.616 176.000 -0.444 0.000 1.006 263 Q CA -1.631 53.889 55.803 -0.472 0.000 0.759 263 Q CB 1.245 29.407 28.738 -0.959 0.000 1.201 263 Q HN 0.014 nan 8.270 nan 0.000 0.486 264 P HA -0.221 nan 4.420 nan 0.000 0.223 264 P C 1.307 178.536 177.300 -0.117 0.000 1.144 264 P CA 1.344 64.332 63.100 -0.187 0.000 0.783 264 P CB 0.237 31.854 31.700 -0.138 0.000 0.771 265 S N -1.360 114.300 115.700 -0.067 0.000 2.399 265 S HA -0.173 4.297 4.470 0.000 0.000 0.231 265 S C 1.846 176.520 174.600 0.122 0.000 1.022 265 S CA 0.908 59.128 58.200 0.033 0.000 0.983 265 S CB -1.948 61.294 63.200 0.071 0.000 0.803 265 S HN 0.186 nan 8.310 nan 0.000 0.480 266 F N 1.354 121.198 119.950 -0.176 0.000 2.287 266 F HA 0.032 4.559 4.527 0.000 0.000 0.301 266 F C 1.525 177.101 175.800 -0.374 0.000 1.069 266 F CA 0.477 58.327 58.000 -0.250 0.000 1.372 266 F CB -0.230 38.545 39.000 -0.375 0.000 1.056 266 F HN 0.226 nan 8.300 nan 0.000 0.523 267 L N -0.607 120.532 121.223 -0.141 0.000 2.769 267 L HA 0.348 4.688 4.340 0.000 0.000 0.240 267 L C 1.344 178.173 176.870 -0.067 0.000 1.163 267 L CA 0.228 54.962 54.840 -0.175 0.000 0.962 267 L CB -0.009 41.928 42.059 -0.204 0.000 1.258 267 L HN 0.202 nan 8.230 nan 0.000 0.513 268 G N 0.907 109.688 108.800 -0.031 0.000 2.176 268 G HA2 -0.300 3.660 3.960 0.000 0.000 0.252 268 G HA3 -0.300 3.660 3.960 0.000 0.000 0.252 268 G C 0.058 174.943 174.900 -0.026 0.000 1.024 268 G CA 0.174 45.266 45.100 -0.013 0.000 0.755 268 G HN 0.306 nan 8.290 nan 0.000 0.507 269 M N -0.258 119.317 119.600 -0.042 0.000 2.363 269 M HA 0.364 4.844 4.480 0.000 0.000 0.343 269 M C 1.146 177.421 176.300 -0.042 0.000 1.165 269 M CA -0.522 54.748 55.300 -0.049 0.000 1.046 269 M CB 1.225 33.780 32.600 -0.074 0.000 1.648 269 M HN 0.143 nan 8.290 nan 0.000 0.452 270 E N 0.559 120.737 120.200 -0.036 0.000 2.489 270 E HA 0.013 4.363 4.350 0.000 0.000 0.193 270 E C 0.416 176.992 176.600 -0.039 0.000 1.057 270 E CA -0.025 56.357 56.400 -0.030 0.000 0.866 270 E CB 0.256 29.942 29.700 -0.023 0.000 0.916 270 E HN 0.713 nan 8.360 nan 0.000 0.500 271 S N 0.539 116.206 115.700 -0.054 0.000 2.645 271 S HA 0.511 4.981 4.470 0.000 0.000 0.266 271 S C 0.359 174.916 174.600 -0.072 0.000 1.258 271 S CA -0.739 57.424 58.200 -0.062 0.000 0.990 271 S CB 1.594 64.750 63.200 -0.074 0.000 0.967 271 S HN 0.108 nan 8.310 nan 0.000 0.556 272 A N 0.775 123.547 122.820 -0.079 0.000 2.425 272 A HA 0.596 4.916 4.320 0.000 0.000 0.242 272 A C 0.883 178.392 177.584 -0.125 0.000 1.077 272 A CA -0.097 51.879 52.037 -0.103 0.000 0.781 272 A CB -0.763 18.172 19.000 -0.108 0.000 1.020 272 A HN 1.271 nan 8.150 nan 0.000 0.494 273 G N -0.296 108.425 108.800 -0.131 0.000 2.580 273 G HA2 0.402 4.363 3.960 0.000 0.000 0.278 273 G HA3 0.402 4.363 3.960 0.000 0.000 0.278 273 G C 1.057 175.878 174.900 -0.131 0.000 1.212 273 G CA -0.081 44.964 45.100 -0.092 0.000 0.939 273 G HN 1.186 nan 8.290 nan 0.000 0.513 274 I N -1.472 118.996 120.570 -0.170 0.000 2.248 274 I HA -0.266 3.904 4.170 0.000 0.000 0.248 274 I C 2.396 178.504 176.117 -0.016 0.000 1.107 274 I CA 2.126 63.331 61.300 -0.157 0.000 1.373 274 I CB -0.683 37.151 38.000 -0.276 0.000 1.055 274 I HN 0.651 nan 8.210 nan 0.000 0.418 275 H N 1.574 120.634 119.070 -0.017 0.000 2.321 275 H HA -0.178 4.378 4.556 0.000 0.000 0.300 275 H C 1.940 177.335 175.328 0.111 0.000 1.087 275 H CA 2.025 58.147 56.048 0.123 0.000 1.319 275 H CB -0.911 29.004 29.762 0.254 0.000 1.379 275 H HN 0.652 nan 8.280 nan 0.000 0.501 276 E N 0.970 120.820 120.200 -0.584 0.000 2.152 276 E HA -0.089 4.262 4.350 0.000 0.000 0.192 276 E C 1.788 178.343 176.600 -0.076 0.000 0.983 276 E CA 1.305 57.526 56.400 -0.300 0.000 0.818 276 E CB 0.133 29.558 29.700 -0.458 0.000 0.758 276 E HN 0.461 nan 8.360 nan 0.000 0.467 277 T N 0.012 114.498 114.554 -0.113 0.000 2.788 277 T HA -0.122 4.228 4.350 0.000 0.000 0.268 277 T C 1.805 176.484 174.700 -0.035 0.000 1.044 277 T CA 1.645 63.705 62.100 -0.067 0.000 1.139 277 T CB -0.421 68.395 68.868 -0.087 0.000 0.867 277 T HN 0.230 nan 8.240 nan 0.000 0.454 278 T N 1.077 115.628 114.554 -0.005 0.000 2.708 278 T HA -0.110 4.240 4.350 0.000 0.000 0.266 278 T C 1.617 176.320 174.700 0.005 0.000 1.037 278 T CA 1.229 63.334 62.100 0.008 0.000 1.146 278 T CB -0.531 68.369 68.868 0.054 0.000 0.865 278 T HN 0.453 nan 8.240 nan 0.000 0.435 279 Y N 2.486 122.757 120.300 -0.049 0.000 2.128 279 Y HA -0.210 4.340 4.550 0.000 0.000 0.284 279 Y C 2.054 177.916 175.900 -0.063 0.000 1.154 279 Y CA 1.500 59.577 58.100 -0.039 0.000 1.149 279 Y CB -0.817 37.652 38.460 0.015 0.000 0.976 279 Y HN 0.291 nan 8.280 nan 0.000 0.505 280 N N -0.798 117.835 118.700 -0.110 0.000 2.104 280 N HA -0.204 4.536 4.740 0.000 0.000 0.190 280 N C 1.939 177.325 175.510 -0.207 0.000 1.024 280 N CA 1.406 54.341 53.050 -0.192 0.000 0.853 280 N CB -0.280 38.167 38.487 -0.067 0.000 1.008 280 N HN 0.222 nan 8.380 nan 0.000 0.424 281 S N 0.931 116.538 115.700 -0.156 0.000 2.359 281 S HA -0.085 4.385 4.470 0.000 0.000 0.224 281 S C 1.983 176.465 174.600 -0.196 0.000 1.035 281 S CA 0.846 58.956 58.200 -0.150 0.000 1.018 281 S CB -0.264 62.867 63.200 -0.116 0.000 0.876 281 S HN 0.249 nan 8.310 nan 0.000 0.448 282 I N 1.460 121.874 120.570 -0.260 0.000 2.163 282 I HA -0.216 3.954 4.170 0.000 0.000 0.243 282 I C 2.121 178.056 176.117 -0.303 0.000 1.085 282 I CA 1.073 62.176 61.300 -0.328 0.000 1.347 282 I CB -0.350 37.330 38.000 -0.532 0.000 1.044 282 I HN 0.300 nan 8.210 nan 0.000 0.408 283 M N 0.165 119.535 119.600 -0.384 0.000 2.549 283 M HA -0.126 4.354 4.480 0.000 0.000 0.260 283 M C 1.836 178.036 176.300 -0.165 0.000 1.076 283 M CA 1.407 56.525 55.300 -0.304 0.000 1.090 283 M CB -0.998 31.343 32.600 -0.430 0.000 1.418 283 M HN 0.203 nan 8.290 nan 0.000 0.486 284 K N -0.785 119.534 120.400 -0.135 0.000 2.400 284 K HA 0.066 4.386 4.320 0.000 0.000 0.194 284 K C 0.502 177.115 176.600 0.021 0.000 1.033 284 K CA -0.027 56.235 56.287 -0.041 0.000 1.021 284 K CB 0.296 32.783 32.500 -0.022 0.000 0.808 284 K HN 0.278 nan 8.250 nan 0.000 0.505 285 C N 1.397 120.679 119.300 -0.030 0.000 2.362 285 C HA 0.157 4.617 4.460 0.000 0.000 0.363 285 C C 0.446 175.423 174.990 -0.020 0.000 1.220 285 C CA -1.423 57.603 59.018 0.014 0.000 2.379 285 C CB 0.779 28.490 27.740 -0.048 0.000 2.351 285 C HN 0.414 nan 8.230 nan 0.000 0.582 286 D N 0.761 121.142 120.400 -0.031 0.000 2.583 286 D HA -0.072 4.568 4.640 0.000 0.000 0.232 286 D C 1.041 177.312 176.300 -0.050 0.000 1.128 286 D CA 0.375 54.340 54.000 -0.059 0.000 0.859 286 D CB 0.781 41.520 40.800 -0.102 0.000 1.169 286 D HN 0.383 nan 8.370 nan 0.000 0.481 287 V N 3.923 123.818 119.914 -0.031 0.000 2.370 287 V HA -0.280 3.840 4.120 0.000 0.000 0.252 287 V C 1.284 177.379 176.094 0.001 0.000 1.068 287 V CA 2.355 64.651 62.300 -0.006 0.000 1.061 287 V CB -0.289 31.536 31.823 0.004 0.000 0.656 287 V HN 0.582 nan 8.190 nan 0.000 0.455 288 D N -0.066 120.323 120.400 -0.018 0.000 2.312 288 D HA -0.038 4.602 4.640 0.000 0.000 0.211 288 D C 1.686 177.985 176.300 -0.001 0.000 0.964 288 D CA 1.644 55.640 54.000 -0.007 0.000 0.877 288 D CB -0.108 40.679 40.800 -0.022 0.000 0.924 288 D HN 0.788 nan 8.370 nan 0.000 0.515 289 I N -2.939 117.611 120.570 -0.033 0.000 3.956 289 I HA 0.209 4.380 4.170 0.000 0.000 0.333 289 I C 1.708 177.850 176.117 0.041 0.000 1.302 289 I CA -0.278 61.028 61.300 0.010 0.000 1.122 289 I CB 0.240 38.206 38.000 -0.055 0.000 1.013 289 I HN -0.286 nan 8.210 nan 0.000 0.405 290 R N 2.279 122.798 120.500 0.031 0.000 2.091 290 R HA -0.186 4.154 4.340 0.000 0.000 0.238 290 R C 2.236 178.640 176.300 0.174 0.000 1.136 290 R CA 1.985 58.106 56.100 0.035 0.000 0.959 290 R CB -0.440 29.897 30.300 0.061 0.000 0.856 290 R HN 0.463 nan 8.270 nan 0.000 0.437 291 K N 0.975 121.495 120.400 0.199 0.000 2.103 291 K HA -0.195 4.125 4.320 0.000 0.000 0.207 291 K C 1.080 177.789 176.600 0.181 0.000 1.048 291 K CA 2.013 58.431 56.287 0.218 0.000 0.930 291 K CB 0.006 32.587 32.500 0.134 0.000 0.716 291 K HN 0.051 nan 8.250 nan 0.000 0.444 292 D N 0.367 120.847 120.400 0.134 0.000 2.277 292 D HA -0.077 4.564 4.640 0.000 0.000 0.208 292 D C 1.794 178.152 176.300 0.096 0.000 0.962 292 D CA 0.497 54.566 54.000 0.115 0.000 0.865 292 D CB 0.179 41.053 40.800 0.125 0.000 0.939 292 D HN 0.152 nan 8.370 nan 0.000 0.510 293 L N -0.195 121.067 121.223 0.066 0.000 2.049 293 L HA -0.092 4.248 4.340 0.000 0.000 0.203 293 L C 2.109 179.000 176.870 0.034 0.000 1.074 293 L CA 1.267 56.105 54.840 -0.003 0.000 0.749 293 L CB -1.451 40.541 42.059 -0.111 0.000 0.907 293 L HN 0.055 nan 8.230 nan 0.000 0.439 294 Y N 0.326 120.657 120.300 0.051 0.000 2.207 294 Y HA -0.149 4.401 4.550 0.000 0.000 0.287 294 Y C 2.365 178.296 175.900 0.051 0.000 1.156 294 Y CA 1.456 59.591 58.100 0.058 0.000 1.182 294 Y CB -0.843 37.655 38.460 0.063 0.000 0.979 294 Y HN 0.211 nan 8.280 nan 0.000 0.521 295 G N -1.073 107.856 108.800 0.215 0.000 3.088 295 G HA2 -0.046 3.914 3.960 0.000 0.000 0.212 295 G HA3 -0.046 3.914 3.960 0.000 0.000 0.212 295 G C 0.375 175.331 174.900 0.094 0.000 1.173 295 G CA -0.008 45.170 45.100 0.131 0.000 0.779 295 G HN 0.285 nan 8.290 nan 0.000 0.540 296 N N 0.647 119.400 118.700 0.088 0.000 2.651 296 N HA 0.105 4.845 4.740 0.000 0.000 0.277 296 N C -0.979 174.561 175.510 0.049 0.000 1.787 296 N CA -0.143 52.943 53.050 0.059 0.000 0.818 296 N CB 1.970 40.484 38.487 0.045 0.000 1.316 296 N HN -0.107 nan 8.380 nan 0.000 0.503 297 V N 1.603 121.554 119.914 0.063 0.000 2.356 297 V HA 0.222 4.342 4.120 0.000 0.000 0.258 297 V C 0.603 176.725 176.094 0.046 0.000 1.065 297 V CA -0.447 61.886 62.300 0.055 0.000 0.935 297 V CB 1.060 32.933 31.823 0.082 0.000 1.061 297 V HN 0.022 nan 8.190 nan 0.000 0.484 298 V N 7.155 127.086 119.914 0.028 0.000 2.406 298 V HA 0.366 4.486 4.120 0.000 0.000 0.272 298 V C 0.194 176.302 176.094 0.023 0.000 1.043 298 V CA -0.385 61.929 62.300 0.023 0.000 0.915 298 V CB 1.341 33.169 31.823 0.008 0.000 0.988 298 V HN 0.618 nan 8.190 nan 0.000 0.466 299 L N 4.615 125.856 121.223 0.031 0.000 2.334 299 L HA 0.711 5.051 4.340 0.000 0.000 0.277 299 L C 0.325 177.205 176.870 0.016 0.000 1.075 299 L CA 0.204 55.062 54.840 0.030 0.000 0.804 299 L CB 1.637 43.724 42.059 0.046 0.000 1.174 299 L HN 0.773 nan 8.230 nan 0.000 0.438 300 S N 1.535 117.240 115.700 0.009 0.000 2.579 300 S HA 0.907 5.377 4.470 0.000 0.000 0.272 300 S C -0.549 174.046 174.600 -0.008 0.000 1.141 300 S CA 0.144 58.344 58.200 0.000 0.000 0.843 300 S CB 2.049 65.250 63.200 0.002 0.000 1.122 300 S HN 1.263 nan 8.310 nan 0.000 0.468 301 G N 0.847 109.633 108.800 -0.022 0.000 2.629 301 G HA2 0.264 4.225 3.960 0.000 0.000 0.686 301 G HA3 0.264 4.225 3.960 0.000 0.000 0.686 301 G C 0.690 175.544 174.900 -0.076 0.000 1.232 301 G CA -0.060 45.019 45.100 -0.035 0.000 0.803 301 G HN 1.719 nan 8.290 nan 0.000 0.638 302 G N -0.806 107.936 108.800 -0.096 0.000 2.442 302 G HA2 0.027 3.987 3.960 0.000 0.000 0.219 302 G HA3 0.027 3.987 3.960 0.000 0.000 0.219 302 G C 1.719 176.514 174.900 -0.175 0.000 1.141 302 G CA 2.225 47.237 45.100 -0.145 0.000 0.763 302 G HN 1.399 nan 8.290 nan 0.000 0.554 303 T N 0.836 115.321 114.554 -0.115 0.000 3.163 303 T HA -0.004 4.346 4.350 0.000 0.000 0.260 303 T C 2.253 176.951 174.700 -0.003 0.000 1.156 303 T CA 1.494 63.545 62.100 -0.082 0.000 1.072 303 T CB -0.233 68.650 68.868 0.025 0.000 0.937 303 T HN 0.548 nan 8.240 nan 0.000 0.528 304 T N -1.324 113.212 114.554 -0.031 0.000 3.145 304 T HA 0.251 4.601 4.350 0.000 0.000 0.255 304 T C 1.502 176.212 174.700 0.017 0.000 1.039 304 T CA -0.284 61.843 62.100 0.045 0.000 0.928 304 T CB -0.150 68.738 68.868 0.033 0.000 1.029 304 T HN 0.061 nan 8.240 nan 0.000 0.554 305 M N 0.725 120.253 119.600 -0.120 0.000 2.556 305 M HA 0.370 4.850 4.480 0.000 0.000 0.245 305 M C -0.167 176.080 176.300 -0.088 0.000 1.128 305 M CA -0.662 54.558 55.300 -0.134 0.000 1.069 305 M CB -1.119 31.357 32.600 -0.207 0.000 1.469 305 M HN 0.289 nan 8.290 nan 0.000 0.494 306 F N 2.360 122.340 119.950 0.051 0.000 2.608 306 F HA 0.046 4.573 4.527 0.000 0.000 0.380 306 F C -1.537 174.326 175.800 0.105 0.000 1.083 306 F CA -1.479 56.575 58.000 0.090 0.000 1.266 306 F CB -0.547 38.520 39.000 0.112 0.000 1.076 306 F HN 0.004 nan 8.300 nan 0.000 0.574 307 P HA 0.085 nan 4.420 nan 0.000 0.266 307 P C 0.759 178.205 177.300 0.243 0.000 1.195 307 P CA 0.992 64.219 63.100 0.213 0.000 0.768 307 P CB 0.664 32.471 31.700 0.179 0.000 0.838 308 G N 2.448 111.345 108.800 0.162 0.000 2.234 308 G HA2 -0.356 3.604 3.960 0.000 0.000 0.260 308 G HA3 -0.356 3.604 3.960 0.000 0.000 0.260 308 G C 0.942 175.925 174.900 0.137 0.000 0.987 308 G CA 0.280 45.465 45.100 0.142 0.000 0.625 308 G HN 0.566 nan 8.290 nan 0.000 0.532 309 I N 0.924 121.610 120.570 0.193 0.000 2.394 309 I HA 0.107 4.277 4.170 0.000 0.000 0.251 309 I C 2.893 179.119 176.117 0.181 0.000 1.136 309 I CA 2.028 63.467 61.300 0.232 0.000 1.425 309 I CB -0.220 37.958 38.000 0.296 0.000 1.079 309 I HN 0.369 nan 8.210 nan 0.000 0.425 310 A N 0.337 123.234 122.820 0.129 0.000 1.873 310 A HA -0.239 4.081 4.320 0.000 0.000 0.215 310 A C 1.943 179.570 177.584 0.071 0.000 1.186 310 A CA 2.039 54.136 52.037 0.099 0.000 0.616 310 A CB -0.717 18.327 19.000 0.074 0.000 0.823 310 A HN 0.419 nan 8.150 nan 0.000 0.442 311 D N -0.845 119.584 120.400 0.048 0.000 2.144 311 D HA -0.141 4.499 4.640 0.000 0.000 0.199 311 D C 2.108 178.394 176.300 -0.024 0.000 0.984 311 D CA 1.449 55.457 54.000 0.013 0.000 0.834 311 D CB -0.228 40.574 40.800 0.003 0.000 0.955 311 D HN 0.338 nan 8.370 nan 0.000 0.465 312 R N 0.087 120.556 120.500 -0.053 0.000 2.090 312 R HA 0.041 4.381 4.340 0.000 0.000 0.228 312 R C 2.059 178.281 176.300 -0.130 0.000 1.110 312 R CA 0.793 56.772 56.100 -0.201 0.000 0.973 312 R CB -0.343 29.698 30.300 -0.432 0.000 0.869 312 R HN 0.044 nan 8.270 nan 0.000 0.440 313 M N 0.814 120.457 119.600 0.071 0.000 2.175 313 M HA -0.123 4.357 4.480 0.000 0.000 0.264 313 M C 1.907 178.274 176.300 0.111 0.000 1.063 313 M CA 1.352 56.764 55.300 0.187 0.000 1.119 313 M CB -1.163 31.571 32.600 0.223 0.000 1.377 313 M HN 0.313 nan 8.290 nan 0.000 0.415 314 N N 0.956 119.696 118.700 0.067 0.000 2.084 314 N HA -0.200 4.540 4.740 0.000 0.000 0.190 314 N C 1.735 177.259 175.510 0.024 0.000 1.030 314 N CA 1.467 54.548 53.050 0.052 0.000 0.849 314 N CB -0.088 38.421 38.487 0.036 0.000 1.012 314 N HN 0.378 nan 8.380 nan 0.000 0.423 315 K N 0.633 121.023 120.400 -0.016 0.000 2.002 315 K HA -0.124 4.196 4.320 0.000 0.000 0.209 315 K C 1.666 178.244 176.600 -0.037 0.000 1.048 315 K CA 1.189 57.450 56.287 -0.044 0.000 0.930 315 K CB 0.009 32.456 32.500 -0.088 0.000 0.714 315 K HN 0.137 nan 8.250 nan 0.000 0.438 316 E N 0.891 121.062 120.200 -0.049 0.000 2.110 316 E HA -0.165 4.185 4.350 0.000 0.000 0.193 316 E C 2.172 178.830 176.600 0.096 0.000 0.988 316 E CA 0.908 57.309 56.400 0.000 0.000 0.804 316 E CB -0.145 29.527 29.700 -0.047 0.000 0.745 316 E HN 0.393 nan 8.360 nan 0.000 0.458 317 L N 0.628 121.927 121.223 0.126 0.000 2.072 317 L HA -0.106 4.234 4.340 0.000 0.000 0.205 317 L C 2.461 179.376 176.870 0.076 0.000 1.079 317 L CA 1.186 56.121 54.840 0.158 0.000 0.752 317 L CB -0.594 41.605 42.059 0.233 0.000 0.906 317 L HN 0.087 nan 8.230 nan 0.000 0.436 318 T N 0.065 114.639 114.554 0.034 0.000 2.778 318 T HA -0.211 4.140 4.350 0.000 0.000 0.269 318 T C 1.844 176.522 174.700 -0.036 0.000 1.050 318 T CA 1.408 63.498 62.100 -0.017 0.000 1.137 318 T CB -0.154 68.703 68.868 -0.018 0.000 0.860 318 T HN 0.465 nan 8.240 nan 0.000 0.468 319 A N 0.379 123.182 122.820 -0.028 0.000 2.021 319 A HA 0.258 4.578 4.320 0.000 0.000 0.216 319 A C 2.160 179.696 177.584 -0.081 0.000 1.163 319 A CA 0.592 52.602 52.037 -0.046 0.000 0.676 319 A CB -0.381 18.598 19.000 -0.035 0.000 0.818 319 A HN 0.472 nan 8.150 nan 0.000 0.453 320 L N -0.831 120.324 121.223 -0.113 0.000 2.209 320 L HA 0.154 4.494 4.340 0.000 0.000 0.207 320 L C 1.548 178.285 176.870 -0.222 0.000 1.094 320 L CA 0.381 55.043 54.840 -0.296 0.000 0.790 320 L CB -0.339 41.386 42.059 -0.556 0.000 0.932 320 L HN 0.364 nan 8.230 nan 0.000 0.447 321 A N -0.070 122.703 122.820 -0.078 0.000 2.286 321 A HA 0.529 4.850 4.320 0.000 0.000 0.286 321 A C -2.254 175.272 177.584 -0.096 0.000 1.097 321 A CA -1.348 50.651 52.037 -0.064 0.000 0.821 321 A CB -0.287 18.498 19.000 -0.357 0.000 1.076 321 A HN -0.077 nan 8.150 nan 0.000 0.490 322 P HA 0.030 nan 4.420 nan 0.000 0.265 322 P C 1.031 178.280 177.300 -0.085 0.000 1.193 322 P CA 0.587 63.651 63.100 -0.060 0.000 0.765 322 P CB 0.693 32.373 31.700 -0.033 0.000 0.823 323 S N 1.542 117.207 115.700 -0.058 0.000 2.441 323 S HA -0.210 4.260 4.470 0.000 0.000 0.242 323 S C 1.416 175.982 174.600 -0.057 0.000 1.018 323 S CA 1.957 60.125 58.200 -0.055 0.000 0.988 323 S CB -1.539 61.639 63.200 -0.036 0.000 0.778 323 S HN 0.605 nan 8.310 nan 0.000 0.498 324 T N -1.840 112.680 114.554 -0.055 0.000 3.100 324 T HA 0.329 4.679 4.350 0.000 0.000 0.253 324 T C 0.485 175.147 174.700 -0.063 0.000 1.118 324 T CA -0.109 61.964 62.100 -0.046 0.000 1.058 324 T CB -0.436 68.414 68.868 -0.029 0.000 0.953 324 T HN 0.375 nan 8.240 nan 0.000 0.515 325 M N 2.995 122.528 119.600 -0.112 0.000 2.217 325 M HA 0.260 4.740 4.480 0.000 0.000 0.352 325 M C 0.073 176.295 176.300 -0.129 0.000 1.376 325 M CA -0.727 54.473 55.300 -0.167 0.000 1.107 325 M CB 0.372 32.747 32.600 -0.375 0.000 1.723 325 M HN -0.018 nan 8.290 nan 0.000 0.461 326 K N 6.167 126.528 120.400 -0.065 0.000 2.316 326 K HA 0.231 4.551 4.320 0.000 0.000 0.289 326 K C -1.188 175.414 176.600 0.003 0.000 1.070 326 K CA -0.316 55.958 56.287 -0.022 0.000 0.928 326 K CB 0.258 32.763 32.500 0.009 0.000 1.039 326 K HN 0.664 nan 8.250 nan 0.000 0.480 327 I N 4.406 124.982 120.570 0.010 0.000 2.353 327 I HA 0.270 4.440 4.170 0.000 0.000 0.293 327 I C -0.008 176.151 176.117 0.070 0.000 0.992 327 I CA -0.381 60.957 61.300 0.064 0.000 1.268 327 I CB 1.259 39.291 38.000 0.054 0.000 1.387 327 I HN 0.579 nan 8.210 nan 0.000 0.478 328 K N 6.800 127.256 120.400 0.092 0.000 2.578 328 K HA 0.480 4.800 4.320 0.000 0.000 0.250 328 K C -1.374 175.272 176.600 0.076 0.000 0.955 328 K CA -0.594 55.735 56.287 0.071 0.000 0.825 328 K CB 1.665 34.201 32.500 0.060 0.000 1.151 328 K HN 0.362 nan 8.250 nan 0.000 0.432 329 I N 5.916 126.527 120.570 0.068 0.000 2.315 329 I HA 0.303 4.473 4.170 0.000 0.000 0.291 329 I C -0.060 176.091 176.117 0.056 0.000 1.006 329 I CA -0.789 60.553 61.300 0.070 0.000 1.265 329 I CB 0.948 38.994 38.000 0.078 0.000 1.387 329 I HN 0.530 nan 8.210 nan 0.000 0.475 330 I N 5.687 126.288 120.570 0.051 0.000 2.330 330 I HA 0.484 4.654 4.170 0.000 0.000 0.289 330 I C 0.332 176.473 176.117 0.040 0.000 1.001 330 I CA -0.046 61.279 61.300 0.041 0.000 1.193 330 I CB 1.720 39.741 38.000 0.036 0.000 1.345 330 I HN 0.676 nan 8.210 nan 0.000 0.461 331 A N 7.692 130.535 122.820 0.038 0.000 3.030 331 A HA 0.678 4.998 4.320 0.000 0.000 0.335 331 A C -2.577 175.023 177.584 0.026 0.000 1.089 331 A CA -1.329 50.729 52.037 0.035 0.000 0.807 331 A CB -0.356 18.672 19.000 0.047 0.000 1.099 331 A HN 0.392 nan 8.150 nan 0.000 0.474 332 P HA 0.175 nan 4.420 nan 0.000 0.266 332 P C -2.013 175.293 177.300 0.009 0.000 1.195 332 P CA -0.929 62.183 63.100 0.020 0.000 0.768 332 P CB 0.500 32.214 31.700 0.024 0.000 0.838 333 P HA -0.182 nan 4.420 nan 0.000 0.218 333 P C 0.977 178.267 177.300 -0.018 0.000 1.148 333 P CA 1.419 64.518 63.100 -0.001 0.000 0.822 333 P CB -0.143 31.562 31.700 0.009 0.000 0.784 334 E N 0.934 121.135 120.200 0.002 0.000 2.403 334 E HA -0.071 4.279 4.350 0.000 0.000 0.187 334 E C 1.393 177.973 176.600 -0.033 0.000 1.073 334 E CA -0.019 56.381 56.400 -0.001 0.000 0.888 334 E CB -0.667 29.079 29.700 0.078 0.000 1.035 334 E HN 0.351 nan 8.360 nan 0.000 0.471 335 R N 1.210 121.682 120.500 -0.046 0.000 2.249 335 R HA -0.067 4.273 4.340 0.000 0.000 0.230 335 R C 1.609 177.848 176.300 -0.101 0.000 1.121 335 R CA 0.870 56.945 56.100 -0.042 0.000 0.997 335 R CB -0.494 29.791 30.300 -0.026 0.000 0.867 335 R HN 0.019 nan 8.270 nan 0.000 0.465 336 K N 0.192 120.444 120.400 -0.248 0.000 2.152 336 K HA -0.140 4.180 4.320 0.000 0.000 0.206 336 K C 0.461 176.877 176.600 -0.307 0.000 1.048 336 K CA 1.501 57.550 56.287 -0.396 0.000 0.933 336 K CB -0.025 31.997 32.500 -0.797 0.000 0.721 336 K HN 0.297 nan 8.250 nan 0.000 0.447 337 Y N -0.596 119.729 120.300 0.043 0.000 2.636 337 Y HA 0.239 4.789 4.550 0.000 0.000 0.260 337 Y C 1.657 177.643 175.900 0.144 0.000 1.177 337 Y CA -0.677 57.481 58.100 0.096 0.000 1.209 337 Y CB 0.134 38.643 38.460 0.081 0.000 1.166 337 Y HN -0.089 nan 8.280 nan 0.000 0.531 338 S N -0.081 115.728 115.700 0.181 0.000 2.365 338 S HA -0.178 4.292 4.470 0.000 0.000 0.225 338 S C 2.237 176.912 174.600 0.124 0.000 1.039 338 S CA 1.763 60.042 58.200 0.131 0.000 1.033 338 S CB -0.443 62.792 63.200 0.060 0.000 0.887 338 S HN 0.300 nan 8.310 nan 0.000 0.447 339 V N 0.076 120.063 119.914 0.120 0.000 2.287 339 V HA -0.233 3.888 4.120 0.000 0.000 0.248 339 V C 1.838 177.993 176.094 0.101 0.000 1.053 339 V CA 2.048 64.398 62.300 0.083 0.000 1.027 339 V CB -0.730 31.143 31.823 0.084 0.000 0.646 339 V HN 0.701 nan 8.190 nan 0.000 0.447 340 W N 0.454 121.788 121.300 0.056 0.000 2.355 340 W HA -0.173 4.488 4.660 0.000 0.000 0.309 340 W C 2.266 178.799 176.519 0.024 0.000 1.206 340 W CA 1.854 59.218 57.345 0.032 0.000 1.284 340 W CB -0.193 29.277 29.460 0.017 0.000 1.145 340 W HN 0.189 nan 8.180 nan 0.000 0.502 341 I N 0.676 121.414 120.570 0.280 0.000 2.208 341 I HA -0.248 3.923 4.170 0.000 0.000 0.245 341 I C 2.673 178.735 176.117 -0.091 0.000 1.097 341 I CA 1.577 62.952 61.300 0.124 0.000 1.363 341 I CB -1.334 36.800 38.000 0.224 0.000 1.051 341 I HN 0.194 nan 8.210 nan 0.000 0.413 342 G N 0.623 109.388 108.800 -0.058 0.000 2.446 342 G HA2 -0.207 3.753 3.960 0.000 0.000 0.217 342 G HA3 -0.207 3.753 3.960 0.000 0.000 0.217 342 G C 1.749 176.532 174.900 -0.194 0.000 1.168 342 G CA 0.874 45.932 45.100 -0.070 0.000 0.771 342 G HN 0.497 nan 8.290 nan 0.000 0.551 343 G N 0.329 108.953 108.800 -0.294 0.000 2.440 343 G HA2 -0.228 3.732 3.960 0.000 0.000 0.218 343 G HA3 -0.228 3.732 3.960 0.000 0.000 0.218 343 G C 2.103 176.693 174.900 -0.518 0.000 1.154 343 G CA 1.666 46.526 45.100 -0.401 0.000 0.767 343 G HN 0.521 nan 8.290 nan 0.000 0.552 344 S N 0.144 115.428 115.700 -0.694 0.000 2.370 344 S HA -0.075 4.395 4.470 0.000 0.000 0.226 344 S C 2.417 176.825 174.600 -0.321 0.000 1.033 344 S CA 1.236 59.082 58.200 -0.590 0.000 1.011 344 S CB -0.274 62.478 63.200 -0.746 0.000 0.852 344 S HN 0.384 nan 8.310 nan 0.000 0.457 345 I N 0.846 121.257 120.570 -0.265 0.000 2.202 345 I HA -0.123 4.047 4.170 0.000 0.000 0.242 345 I C 2.373 178.316 176.117 -0.290 0.000 1.091 345 I CA 0.903 62.083 61.300 -0.200 0.000 1.368 345 I CB -0.414 37.501 38.000 -0.141 0.000 1.058 345 I HN 0.327 nan 8.210 nan 0.000 0.410 346 L N 1.498 122.483 121.223 -0.396 0.000 1.989 346 L HA -0.172 4.168 4.340 0.000 0.000 0.211 346 L C 2.534 178.821 176.870 -0.971 0.000 1.071 346 L CA 2.278 56.730 54.840 -0.646 0.000 0.749 346 L CB -0.783 40.873 42.059 -0.672 0.000 0.890 346 L HN 0.192 nan 8.230 nan 0.000 0.431 347 A N -1.810 120.508 122.820 -0.838 0.000 2.070 347 A HA -0.134 4.186 4.320 0.000 0.000 0.220 347 A C 2.292 179.786 177.584 -0.150 0.000 1.159 347 A CA 1.741 53.432 52.037 -0.578 0.000 0.656 347 A CB -0.701 18.204 19.000 -0.159 0.000 0.800 347 A HN 0.549 nan 8.150 nan 0.000 0.453 348 S N -0.529 115.074 115.700 -0.162 0.000 2.528 348 S HA 0.225 4.695 4.470 0.000 0.000 0.219 348 S C 0.583 175.176 174.600 -0.012 0.000 0.985 348 S CA -0.247 57.934 58.200 -0.032 0.000 0.914 348 S CB -0.322 62.852 63.200 -0.043 0.000 0.776 348 S HN 0.492 nan 8.310 nan 0.000 0.526 349 L N 2.245 123.429 121.223 -0.065 0.000 2.456 349 L HA 0.096 4.436 4.340 0.000 0.000 0.272 349 L C 1.755 178.662 176.870 0.062 0.000 1.189 349 L CA -0.380 54.448 54.840 -0.020 0.000 0.846 349 L CB 0.338 42.359 42.059 -0.063 0.000 1.111 349 L HN 0.225 nan 8.230 nan 0.000 0.475 350 S N -0.473 115.252 115.700 0.040 0.000 2.419 350 S HA -0.156 4.314 4.470 0.000 0.000 0.233 350 S C 1.392 176.029 174.600 0.063 0.000 1.016 350 S CA 1.198 59.431 58.200 0.055 0.000 0.974 350 S CB -0.604 62.614 63.200 0.030 0.000 0.786 350 S HN 0.870 nan 8.310 nan 0.000 0.492 351 T N -2.755 111.830 114.554 0.051 0.000 3.188 351 T HA 0.327 4.677 4.350 0.000 0.000 0.250 351 T C 0.787 175.511 174.700 0.040 0.000 1.077 351 T CA -0.390 61.731 62.100 0.035 0.000 0.967 351 T CB -0.477 68.398 68.868 0.011 0.000 1.006 351 T HN 0.293 nan 8.240 nan 0.000 0.552 352 F N 1.389 121.272 119.950 -0.112 0.000 2.530 352 F HA 0.315 4.842 4.527 -0.000 0.000 0.292 352 F C 2.260 177.935 175.800 -0.208 0.000 1.109 352 F CA -0.206 57.644 58.000 -0.250 0.000 1.450 352 F CB -0.073 38.718 39.000 -0.348 0.000 1.114 352 F HN 0.084 nan 8.300 nan 0.000 0.560 353 Q N 0.709 120.532 119.800 0.039 0.000 2.182 353 Q HA -0.286 4.054 4.340 0.000 0.000 0.213 353 Q C 2.147 178.214 176.000 0.111 0.000 1.000 353 Q CA 2.698 58.629 55.803 0.214 0.000 0.889 353 Q CB -0.286 28.542 28.738 0.150 0.000 0.932 353 Q HN 0.551 nan 8.270 nan 0.000 0.415 354 Q N -1.602 118.159 119.800 -0.066 0.000 2.311 354 Q HA -0.054 4.286 4.340 0.000 0.000 0.203 354 Q C 1.543 177.439 176.000 -0.173 0.000 0.954 354 Q CA 0.836 56.595 55.803 -0.074 0.000 0.885 354 Q CB -0.062 28.645 28.738 -0.052 0.000 0.963 354 Q HN 0.434 nan 8.270 nan 0.000 0.471 355 M N -0.414 118.884 119.600 -0.504 0.000 2.447 355 M HA 0.061 4.541 4.480 0.000 0.000 0.264 355 M C 0.242 176.297 176.300 -0.407 0.000 1.095 355 M CA 0.145 55.093 55.300 -0.586 0.000 1.125 355 M CB -0.723 31.141 32.600 -1.227 0.000 1.389 355 M HN 0.115 nan 8.290 nan 0.000 0.459 356 W N 1.492 122.586 121.300 -0.342 0.000 2.187 356 W HA 0.127 4.787 4.660 -0.000 0.000 0.348 356 W C 0.292 176.865 176.519 0.091 0.000 1.282 356 W CA -0.480 56.854 57.345 -0.019 0.000 1.271 356 W CB -0.016 29.446 29.460 0.005 0.000 1.170 356 W HN -0.025 nan 8.180 nan 0.000 0.583 357 I N 3.410 124.262 120.570 0.470 0.000 2.337 357 I HA 0.056 4.226 4.170 0.000 0.000 0.291 357 I C 0.732 177.096 176.117 0.412 0.000 1.046 357 I CA -0.336 61.177 61.300 0.355 0.000 1.324 357 I CB -0.004 38.221 38.000 0.375 0.000 1.409 357 I HN 0.343 nan 8.210 nan 0.000 0.494 358 S N 4.974 120.815 115.700 0.234 0.000 2.632 358 S HA 0.225 4.695 4.470 0.000 0.000 0.267 358 S C 1.012 175.631 174.600 0.031 0.000 1.276 358 S CA -0.732 57.571 58.200 0.171 0.000 0.998 358 S CB 1.751 65.001 63.200 0.084 0.000 0.953 358 S HN 0.627 nan 8.310 nan 0.000 0.547 359 K N 0.848 121.289 120.400 0.068 0.000 2.152 359 K HA -0.115 4.206 4.320 0.000 0.000 0.206 359 K C 1.911 178.432 176.600 -0.132 0.000 1.048 359 K CA 1.962 58.183 56.287 -0.109 0.000 0.933 359 K CB -0.594 31.954 32.500 0.081 0.000 0.721 359 K HN 0.811 nan 8.250 nan 0.000 0.447 360 E N 0.249 120.415 120.200 -0.057 0.000 2.051 360 E HA -0.196 4.154 4.350 0.000 0.000 0.192 360 E C 1.730 178.281 176.600 -0.082 0.000 0.991 360 E CA 1.417 57.785 56.400 -0.054 0.000 0.799 360 E CB 0.009 29.694 29.700 -0.026 0.000 0.748 360 E HN 0.466 nan 8.360 nan 0.000 0.449 361 E N -0.353 119.801 120.200 -0.076 0.000 2.058 361 E HA -0.234 4.117 4.350 0.000 0.000 0.194 361 E C 1.916 178.423 176.600 -0.156 0.000 0.997 361 E CA 1.306 57.654 56.400 -0.087 0.000 0.801 361 E CB -0.293 29.385 29.700 -0.037 0.000 0.746 361 E HN 0.331 nan 8.360 nan 0.000 0.450 362 Y N 2.262 122.318 120.300 -0.407 0.000 2.128 362 Y HA -0.247 4.303 4.550 0.000 0.000 0.284 362 Y C 1.732 177.447 175.900 -0.309 0.000 1.154 362 Y CA 1.861 59.655 58.100 -0.509 0.000 1.149 362 Y CB -0.027 37.727 38.460 -1.177 0.000 0.976 362 Y HN -0.028 nan 8.280 nan 0.000 0.505 363 D N -0.022 120.260 120.400 -0.197 0.000 2.218 363 D HA -0.149 4.491 4.640 0.000 0.000 0.204 363 D C 1.873 178.055 176.300 -0.197 0.000 0.976 363 D CA 1.406 55.303 54.000 -0.172 0.000 0.853 363 D CB -0.124 40.635 40.800 -0.067 0.000 0.939 363 D HN 0.607 nan 8.370 nan 0.000 0.481 364 E N 0.041 120.135 120.200 -0.178 0.000 2.051 364 E HA 0.001 4.351 4.350 0.000 0.000 0.189 364 E C 1.606 178.097 176.600 -0.183 0.000 0.979 364 E CA 0.722 57.033 56.400 -0.148 0.000 0.803 364 E CB 0.251 29.886 29.700 -0.108 0.000 0.761 364 E HN 0.043 nan 8.360 nan 0.000 0.451 365 S N -0.613 114.950 115.700 -0.228 0.000 2.512 365 S HA 0.281 4.751 4.470 0.000 0.000 0.216 365 S C 0.551 174.968 174.600 -0.305 0.000 1.006 365 S CA 0.215 58.287 58.200 -0.214 0.000 0.915 365 S CB 1.244 64.353 63.200 -0.152 0.000 0.824 365 S HN 0.470 nan 8.310 nan 0.000 0.497 366 G N 2.306 110.768 108.800 -0.563 0.000 2.741 366 G HA2 -0.177 3.783 3.960 0.000 0.000 0.222 366 G HA3 -0.177 3.783 3.960 0.000 0.000 0.222 366 G C -2.531 172.096 174.900 -0.455 0.000 1.364 366 G CA -0.434 44.239 45.100 -0.712 0.000 0.866 366 G HN 0.136 nan 8.290 nan 0.000 0.555 367 P HA -0.043 nan 4.420 nan 0.000 0.221 367 P C 2.035 179.296 177.300 -0.065 0.000 1.145 367 P CA 2.276 65.427 63.100 0.085 0.000 0.795 367 P CB -0.158 31.615 31.700 0.121 0.000 0.775 368 S N -1.287 114.352 115.700 -0.101 0.000 2.603 368 S HA -0.078 4.392 4.470 0.000 0.000 0.229 368 S C 1.760 176.242 174.600 -0.195 0.000 0.972 368 S CA 0.146 58.263 58.200 -0.138 0.000 0.935 368 S CB -1.338 61.892 63.200 0.050 0.000 0.769 368 S HN -0.051 nan 8.310 nan 0.000 0.536 369 I N 1.652 122.135 120.570 -0.146 0.000 2.567 369 I HA -0.037 4.133 4.170 0.000 0.000 0.257 369 I C 2.177 178.211 176.117 -0.138 0.000 1.184 369 I CA 0.425 61.660 61.300 -0.108 0.000 1.451 369 I CB -0.597 37.364 38.000 -0.066 0.000 1.089 369 I HN 0.289 nan 8.210 nan 0.000 0.441 370 V N 1.033 120.809 119.914 -0.230 0.000 2.490 370 V HA -0.263 3.857 4.120 0.000 0.000 0.250 370 V C 2.348 178.296 176.094 -0.243 0.000 1.061 370 V CA 1.993 64.157 62.300 -0.226 0.000 1.064 370 V CB -0.894 30.805 31.823 -0.208 0.000 0.670 370 V HN 0.540 nan 8.190 nan 0.000 0.461 371 H N -0.192 118.852 119.070 -0.044 0.000 2.547 371 H HA 0.078 4.634 4.556 0.000 0.000 0.272 371 H C 2.292 177.512 175.328 -0.180 0.000 0.989 371 H CA 0.941 56.940 56.048 -0.081 0.000 1.214 371 H CB 0.048 29.776 29.762 -0.057 0.000 1.389 371 H HN 0.448 nan 8.280 nan 0.000 0.577 372 R N 0.030 120.462 120.500 -0.112 0.000 2.195 372 R HA 0.091 4.431 4.340 0.000 0.000 0.197 372 R C 1.944 178.096 176.300 -0.246 0.000 0.990 372 R CA 0.053 56.023 56.100 -0.216 0.000 1.048 372 R CB 0.540 30.761 30.300 -0.132 0.000 0.997 372 R HN -0.034 nan 8.270 nan 0.000 0.502 373 K N -0.105 120.215 120.400 -0.133 0.000 2.262 373 K HA 0.146 4.467 4.320 0.000 0.000 0.200 373 K C 0.166 176.754 176.600 -0.020 0.000 1.049 373 K CA 0.529 56.787 56.287 -0.048 0.000 0.979 373 K CB 0.575 33.073 32.500 -0.002 0.000 0.773 373 K HN 0.089 nan 8.250 nan 0.000 0.474 374 C N 2.690 121.933 119.300 -0.094 0.000 2.335 374 C HA 0.514 4.974 4.460 0.000 0.000 0.318 374 C C 0.006 175.078 174.990 0.136 0.000 1.150 374 C CA -1.248 57.693 59.018 -0.128 0.000 1.466 374 C CB -1.269 26.248 27.740 -0.372 0.000 2.024 374 C HN 0.309 nan 8.230 nan 0.000 0.429 375 F N 0.000 119.993 119.950 0.071 0.000 2.286 375 F HA 0.000 4.527 4.527 0.000 0.000 0.279 375 F CA 0.000 58.074 58.000 0.122 0.000 1.383 375 F CB 0.000 39.047 39.000 0.078 0.000 1.145 375 F HN 0.000 nan 8.300 nan 0.000 0.574