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 1ito_1_A DATA FIRST_RESID 1 DATA SEQUENCE LPESFDAREQ WPNcPTIKEI RDQGScGSCW AFGAVEAISD RIcIHSNXXV DATA SEQUENCE NVEVSAEDML TccGGEcGDG cNGGFPSGAW NFWTKKGLVS GGLYNSHVGc DATA SEQUENCE RPYSIPPcEH HVNGSRPPcT GEGDTPKcSK TcEPGYSPSY KEDKHFGcSS DATA SEQUENCE YSVANNEKEI MAEIYKNGPV EGAFSVYSDF LLYKSGVYQH VSGEIMGGHA DATA SEQUENCE IRILGWGVEN GTPYWLVGNS WNTDWGDNGF FKILRGQDHC GIESEIVAGM DATA SEQUENCE PcT 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.923 176.870 0.088 0.000 1.165 1 L CA 0.000 54.779 54.840 -0.102 0.000 0.813 1 L CB 0.000 41.980 42.059 -0.132 0.000 0.961 2 P HA 0.240 nan 4.420 nan 0.000 0.274 2 P C 0.294 177.801 177.300 0.345 0.000 1.237 2 P CA -0.416 62.830 63.100 0.242 0.000 0.793 2 P CB 1.240 33.089 31.700 0.249 0.000 0.977 3 E N 0.045 120.369 120.200 0.205 0.000 2.204 3 E HA -0.027 4.324 4.350 0.001 0.000 0.194 3 E C -0.136 176.601 176.600 0.228 0.000 0.989 3 E CA 0.595 57.115 56.400 0.200 0.000 0.824 3 E CB 0.227 29.973 29.700 0.076 0.000 0.756 3 E HN 0.409 nan 8.360 nan 0.000 0.477 4 S N -1.263 114.467 115.700 0.051 0.000 2.595 4 S HA 0.607 5.078 4.470 0.001 0.000 0.281 4 S C -1.454 172.873 174.600 -0.456 0.000 1.117 4 S CA -0.680 57.371 58.200 -0.247 0.000 0.873 4 S CB 1.830 64.944 63.200 -0.145 0.000 1.108 4 S HN 0.246 nan 8.310 nan 0.000 0.477 5 F N 1.939 121.327 119.950 -0.936 0.000 2.683 5 F HA 0.363 4.891 4.527 0.001 0.000 0.333 5 F C -2.115 173.367 175.800 -0.531 0.000 1.160 5 F CA -0.450 57.029 58.000 -0.868 0.000 1.099 5 F CB 1.260 39.303 39.000 -1.594 0.000 1.344 5 F HN 0.502 nan 8.300 nan 0.000 0.534 6 D N 4.525 124.463 120.400 -0.769 0.000 2.481 6 D HA 0.510 5.151 4.640 0.001 0.000 0.246 6 D C 0.537 176.496 176.300 -0.568 0.000 1.109 6 D CA 0.203 53.946 54.000 -0.428 0.000 0.845 6 D CB 2.240 42.871 40.800 -0.281 0.000 1.160 6 D HN 0.711 nan 8.370 nan 0.000 0.534 7 A N 4.536 127.267 122.820 -0.149 0.000 2.019 7 A HA -0.159 4.162 4.320 0.001 0.000 0.219 7 A C 1.992 179.668 177.584 0.154 0.000 1.164 7 A CA 1.067 53.214 52.037 0.183 0.000 0.644 7 A CB -0.126 19.223 19.000 0.581 0.000 0.805 7 A HN 0.630 nan 8.150 nan 0.000 0.449 8 R N -0.383 120.140 120.500 0.038 0.000 2.096 8 R HA -0.111 4.229 4.340 0.001 0.000 0.235 8 R C 1.769 178.043 176.300 -0.044 0.000 1.127 8 R CA 1.595 57.712 56.100 0.028 0.000 0.968 8 R CB -0.164 30.123 30.300 -0.021 0.000 0.861 8 R HN 0.658 nan 8.270 nan 0.000 0.440 9 E N -0.289 119.812 120.200 -0.165 0.000 2.340 9 E HA -0.044 4.307 4.350 0.001 0.000 0.194 9 E C 1.831 178.250 176.600 -0.302 0.000 0.996 9 E CA 0.201 56.477 56.400 -0.208 0.000 0.869 9 E CB 0.340 29.899 29.700 -0.236 0.000 0.835 9 E HN 0.293 nan 8.360 nan 0.000 0.493 10 Q N -0.540 118.972 119.800 -0.480 0.000 2.311 10 Q HA -0.066 4.275 4.340 0.001 0.000 0.203 10 Q C 0.364 175.934 176.000 -0.716 0.000 0.954 10 Q CA 0.682 56.031 55.803 -0.756 0.000 0.885 10 Q CB 0.391 28.352 28.738 -1.295 0.000 0.963 10 Q HN 0.345 nan 8.270 nan 0.000 0.471 11 W N 0.998 122.225 121.300 -0.123 0.000 1.950 11 W HA 0.280 4.941 4.660 0.001 0.000 0.289 11 W C -2.078 174.408 176.519 -0.054 0.000 0.883 11 W CA -2.011 55.292 57.345 -0.069 0.000 2.031 11 W CB 0.883 30.319 29.460 -0.040 0.000 2.266 11 W HN 0.054 nan 8.180 nan 0.000 0.400 12 P HA -0.179 nan 4.420 nan 0.000 0.218 12 P C 0.843 178.184 177.300 0.068 0.000 1.146 12 P CA 1.844 64.972 63.100 0.046 0.000 0.813 12 P CB 0.363 32.063 31.700 -0.000 0.000 0.778 13 N N -2.129 116.628 118.700 0.094 0.000 2.449 13 N HA 0.017 4.757 4.740 0.001 0.000 0.191 13 N C -0.535 175.018 175.510 0.072 0.000 1.161 13 N CA 0.252 53.347 53.050 0.075 0.000 0.863 13 N CB -0.194 38.337 38.487 0.074 0.000 0.980 13 N HN 0.102 nan 8.380 nan 0.000 0.458 14 c N 1.742 120.397 118.600 0.091 0.000 2.492 14 c HA 0.272 4.843 4.570 0.001 0.000 0.284 14 c C -1.066 173.060 174.090 0.059 0.000 1.082 14 c CA -1.447 54.916 56.329 0.056 0.000 1.555 14 c CB 0.788 43.316 42.510 0.030 0.000 1.798 14 c HN 0.319 nan 8.230 nan 0.000 0.413 15 P HA -0.161 nan 4.420 nan 0.000 0.216 15 P C 1.581 178.911 177.300 0.050 0.000 1.150 15 P CA 2.065 65.195 63.100 0.049 0.000 0.837 15 P CB -0.120 31.603 31.700 0.040 0.000 0.786 16 T N -1.498 113.070 114.554 0.024 0.000 2.822 16 T HA -0.161 4.190 4.350 0.001 0.000 0.270 16 T C 1.975 176.699 174.700 0.039 0.000 1.064 16 T CA 1.037 63.143 62.100 0.011 0.000 1.131 16 T CB -1.462 67.383 68.868 -0.038 0.000 0.858 16 T HN 0.087 nan 8.240 nan 0.000 0.483 17 I N 1.865 122.471 120.570 0.060 0.000 2.423 17 I HA -0.155 4.015 4.170 0.001 0.000 0.254 17 I C 2.498 178.725 176.117 0.183 0.000 1.151 17 I CA 1.577 62.941 61.300 0.107 0.000 1.421 17 I CB -0.422 37.656 38.000 0.129 0.000 1.079 17 I HN 0.519 nan 8.210 nan 0.000 0.431 18 K N 1.686 122.193 120.400 0.178 0.000 2.358 18 K HA 0.133 4.453 4.320 0.001 0.000 0.197 18 K C 0.318 177.104 176.600 0.310 0.000 1.025 18 K CA -0.203 56.254 56.287 0.283 0.000 1.104 18 K CB 0.015 32.616 32.500 0.167 0.000 0.855 18 K HN 0.360 nan 8.250 nan 0.000 0.531 19 E N 1.593 121.890 120.200 0.161 0.000 2.301 19 E HA 0.269 4.620 4.350 0.001 0.000 0.275 19 E C -0.549 176.051 176.600 0.001 0.000 1.030 19 E CA -0.848 55.607 56.400 0.093 0.000 0.852 19 E CB 0.986 30.717 29.700 0.052 0.000 1.060 19 E HN -0.046 nan 8.360 nan 0.000 0.401 20 I N 2.769 123.317 120.570 -0.036 0.000 2.404 20 I HA 0.332 4.503 4.170 0.001 0.000 0.293 20 I C 0.531 176.621 176.117 -0.045 0.000 0.992 20 I CA -0.663 60.556 61.300 -0.134 0.000 1.149 20 I CB 1.333 39.219 38.000 -0.189 0.000 1.315 20 I HN 0.673 nan 8.210 nan 0.000 0.446 21 R N 2.941 123.409 120.500 -0.054 0.000 2.719 21 R HA 0.533 4.874 4.340 0.001 0.000 0.233 21 R C -0.881 175.342 176.300 -0.127 0.000 1.257 21 R CA -0.889 55.200 56.100 -0.018 0.000 1.109 21 R CB 1.057 31.436 30.300 0.130 0.000 1.447 21 R HN 0.429 nan 8.270 nan 0.000 0.537 22 D N 0.505 120.800 120.400 -0.175 0.000 2.686 22 D HA 0.037 4.678 4.640 0.001 0.000 0.249 22 D C 0.191 176.240 176.300 -0.419 0.000 1.260 22 D CA -0.341 53.542 54.000 -0.196 0.000 0.910 22 D CB 1.599 42.422 40.800 0.038 0.000 1.323 22 D HN 0.569 nan 8.370 nan 0.000 0.561 23 Q N 2.651 122.052 119.800 -0.665 0.000 2.436 23 Q HA 0.198 4.539 4.340 0.001 0.000 0.209 23 Q C 1.115 177.155 176.000 0.067 0.000 0.965 23 Q CA 0.461 55.861 55.803 -0.671 0.000 0.910 23 Q CB 0.018 28.388 28.738 -0.613 0.000 0.980 23 Q HN 0.553 nan 8.270 nan 0.000 0.491 24 G N 1.181 110.065 108.800 0.139 0.000 2.645 24 G HA2 -0.286 3.675 3.960 0.001 0.000 0.246 24 G HA3 -0.286 3.675 3.960 0.001 0.000 0.246 24 G C -0.378 174.541 174.900 0.032 0.000 1.322 24 G CA -0.122 45.031 45.100 0.089 0.000 0.898 24 G HN 0.325 nan 8.290 nan 0.000 0.573 25 S N 0.003 115.666 115.700 -0.063 0.000 4.183 25 S HA 0.432 4.903 4.470 0.001 0.000 0.195 25 S C 0.102 174.690 174.600 -0.020 0.000 1.421 25 S CA 0.558 58.710 58.200 -0.080 0.000 0.920 25 S CB -0.653 62.473 63.200 -0.123 0.000 1.525 25 S HN 1.531 nan 8.310 nan 0.000 0.447 26 c N 0.752 119.375 118.600 0.038 0.000 3.006 26 c HA 0.664 5.234 4.570 0.001 0.000 0.359 26 c C 0.777 174.930 174.090 0.106 0.000 1.103 26 c CA -0.714 55.658 56.329 0.071 0.000 1.286 26 c CB 0.564 43.137 42.510 0.104 0.000 1.694 26 c HN 0.618 nan 8.230 nan 0.000 0.511 27 G N 3.613 112.481 108.800 0.113 0.000 3.401 27 G HA2 0.318 4.279 3.960 0.001 0.000 0.251 27 G HA3 0.318 4.279 3.960 0.001 0.000 0.251 27 G C 0.825 175.853 174.900 0.213 0.000 0.960 27 G CA 0.509 45.699 45.100 0.150 0.000 1.900 27 G HN 1.425 nan 8.290 nan 0.000 0.645 28 S N -1.082 114.702 115.700 0.141 0.000 2.582 28 S HA -0.050 4.421 4.470 0.001 0.000 0.234 28 S C 2.190 176.697 174.600 -0.155 0.000 0.961 28 S CA 0.223 58.405 58.200 -0.031 0.000 0.953 28 S CB -0.863 62.379 63.200 0.069 0.000 0.800 28 S HN 0.762 nan 8.310 nan 0.000 0.471 29 C N 1.395 120.697 119.300 0.004 0.000 2.403 29 C HA -0.101 4.360 4.460 0.001 0.000 0.277 29 C C 2.719 177.647 174.990 -0.104 0.000 1.248 29 C CA 0.675 59.656 59.018 -0.063 0.000 1.762 29 C CB -2.090 25.572 27.740 -0.130 0.000 2.014 29 C HN 0.880 nan 8.230 nan 0.000 0.486 30 W N 2.501 123.777 121.300 -0.040 0.000 2.325 30 W HA -0.066 4.594 4.660 -0.000 0.000 0.299 30 W C 2.162 178.644 176.519 -0.061 0.000 1.215 30 W CA 1.646 58.959 57.345 -0.054 0.000 1.244 30 W CB -1.522 27.893 29.460 -0.076 0.000 1.140 30 W HN 0.505 nan 8.180 nan 0.000 0.523 31 A N 0.091 122.219 122.820 -1.153 0.000 1.970 31 A HA 0.034 4.355 4.320 0.001 0.000 0.216 31 A C 1.831 179.000 177.584 -0.693 0.000 1.170 31 A CA 0.891 52.236 52.037 -1.153 0.000 0.645 31 A CB -1.148 16.871 19.000 -1.635 0.000 0.816 31 A HN 0.196 nan 8.150 nan 0.000 0.447 32 F N 0.379 120.004 119.950 -0.542 0.000 2.128 32 F HA 0.052 4.580 4.527 0.002 0.000 0.295 32 F C 2.666 178.266 175.800 -0.333 0.000 1.100 32 F CA 1.251 59.000 58.000 -0.418 0.000 1.260 32 F CB -0.843 37.936 39.000 -0.369 0.000 1.009 32 F HN 0.278 nan 8.300 nan 0.000 0.476 33 G N -0.353 108.392 108.800 -0.091 0.000 2.469 33 G HA2 -0.275 3.685 3.960 0.001 0.000 0.220 33 G HA3 -0.275 3.685 3.960 0.001 0.000 0.220 33 G C 1.831 176.662 174.900 -0.114 0.000 1.136 33 G CA 1.062 46.118 45.100 -0.073 0.000 0.759 33 G HN 0.479 nan 8.290 nan 0.000 0.562 34 A N 0.575 123.253 122.820 -0.236 0.000 1.832 34 A HA 0.065 4.386 4.320 0.001 0.000 0.214 34 A C 2.749 179.869 177.584 -0.774 0.000 1.200 34 A CA 2.793 54.490 52.037 -0.568 0.000 0.610 34 A CB -1.088 17.536 19.000 -0.626 0.000 0.842 34 A HN 0.947 nan 8.150 nan 0.000 0.444 35 V N -1.500 118.009 119.914 -0.675 0.000 2.469 35 V HA -0.264 3.857 4.120 0.001 0.000 0.251 35 V C 1.866 177.649 176.094 -0.520 0.000 1.064 35 V CA 2.553 64.456 62.300 -0.661 0.000 1.066 35 V CB -1.143 30.299 31.823 -0.636 0.000 0.667 35 V HN 0.620 nan 8.190 nan 0.000 0.461 36 E N 1.400 121.365 120.200 -0.392 0.000 2.028 36 E HA -0.045 4.306 4.350 0.001 0.000 0.191 36 E C 2.449 178.917 176.600 -0.221 0.000 0.988 36 E CA 1.402 57.653 56.400 -0.248 0.000 0.799 36 E CB -0.482 29.132 29.700 -0.143 0.000 0.755 36 E HN 0.694 nan 8.360 nan 0.000 0.447 37 A N 1.084 123.783 122.820 -0.201 0.000 1.933 37 A HA -0.162 4.159 4.320 0.001 0.000 0.218 37 A C 2.186 179.645 177.584 -0.209 0.000 1.175 37 A CA 1.048 53.038 52.037 -0.080 0.000 0.628 37 A CB -0.601 18.505 19.000 0.178 0.000 0.814 37 A HN 0.144 nan 8.150 nan 0.000 0.444 38 I N -0.253 119.961 120.570 -0.592 0.000 2.226 38 I HA -0.234 3.937 4.170 0.001 0.000 0.245 38 I C 2.690 178.519 176.117 -0.479 0.000 1.100 38 I CA 1.422 62.222 61.300 -0.832 0.000 1.374 38 I CB -0.295 36.825 38.000 -1.467 0.000 1.057 38 I HN 0.237 nan 8.210 nan 0.000 0.413 39 S N 0.585 116.044 115.700 -0.401 0.000 2.359 39 S HA -0.210 4.261 4.470 0.001 0.000 0.224 39 S C 1.594 176.091 174.600 -0.171 0.000 1.035 39 S CA 1.621 59.660 58.200 -0.268 0.000 1.018 39 S CB -0.394 62.664 63.200 -0.238 0.000 0.876 39 S HN 0.443 nan 8.310 nan 0.000 0.448 40 D N 1.175 121.485 120.400 -0.151 0.000 2.104 40 D HA -0.094 4.547 4.640 0.001 0.000 0.194 40 D C 2.116 178.335 176.300 -0.134 0.000 0.994 40 D CA 1.066 54.992 54.000 -0.124 0.000 0.830 40 D CB -0.307 40.435 40.800 -0.096 0.000 0.959 40 D HN 0.352 nan 8.370 nan 0.000 0.452 41 R N 0.144 120.603 120.500 -0.068 0.000 2.115 41 R HA 0.032 4.373 4.340 0.001 0.000 0.230 41 R C 2.534 178.933 176.300 0.164 0.000 1.111 41 R CA 0.439 56.591 56.100 0.085 0.000 0.976 41 R CB -0.184 30.219 30.300 0.172 0.000 0.870 41 R HN 0.269 nan 8.270 nan 0.000 0.445 42 I N -0.067 120.548 120.570 0.073 0.000 2.315 42 I HA -0.309 3.862 4.170 0.001 0.000 0.248 42 I C 2.659 178.819 176.117 0.071 0.000 1.117 42 I CA 0.812 62.186 61.300 0.123 0.000 1.404 42 I CB -0.234 37.802 38.000 0.060 0.000 1.071 42 I HN 0.299 nan 8.210 nan 0.000 0.419 43 c N 0.959 119.554 118.600 -0.009 0.000 2.467 43 c HA -0.013 4.558 4.570 0.001 0.000 0.279 43 c C 2.637 176.681 174.090 -0.078 0.000 1.347 43 c CA 0.358 56.668 56.329 -0.032 0.000 1.748 43 c CB -0.746 41.732 42.510 -0.054 0.000 1.977 43 c HN 0.391 nan 8.230 nan 0.000 0.501 44 I N -0.236 120.219 120.570 -0.192 0.000 2.353 44 I HA -0.091 4.080 4.170 0.001 0.000 0.248 44 I C 1.309 177.207 176.117 -0.364 0.000 1.119 44 I CA 1.349 62.396 61.300 -0.423 0.000 1.417 44 I CB -0.409 37.068 38.000 -0.872 0.000 1.078 44 I HN 0.404 nan 8.210 nan 0.000 0.421 45 H N -0.376 118.685 119.070 -0.016 0.000 2.524 45 H HA 0.207 4.764 4.556 0.001 0.000 0.299 45 H C 0.225 175.592 175.328 0.065 0.000 1.074 45 H CA -0.009 56.069 56.048 0.050 0.000 1.115 45 H CB 0.172 29.981 29.762 0.079 0.000 1.522 45 H HN 0.130 nan 8.280 nan 0.000 0.543 46 S N -0.747 115.018 115.700 0.108 0.000 2.606 46 S HA 0.343 4.814 4.470 0.001 0.000 0.156 46 S C -0.612 174.027 174.600 0.065 0.000 1.308 46 S CA -0.854 57.405 58.200 0.098 0.000 1.228 46 S CB 0.038 63.305 63.200 0.112 0.000 1.568 46 S HN 0.155 nan 8.310 nan 0.000 0.397 51 N N 3.077 121.792 118.700 0.025 0.000 2.426 51 N HA 0.724 5.465 4.740 0.001 0.000 0.257 51 N C -1.013 174.490 175.510 -0.012 0.000 1.002 51 N CA -0.188 52.864 53.050 0.003 0.000 0.942 51 N CB 1.792 40.286 38.487 0.012 0.000 1.112 51 N HN 1.137 nan 8.380 nan 0.000 0.499 52 V N 3.261 123.138 119.914 -0.061 0.000 2.668 52 V HA 0.365 4.486 4.120 0.001 0.000 0.304 52 V C -1.123 174.874 176.094 -0.162 0.000 1.071 52 V CA -0.727 61.506 62.300 -0.113 0.000 0.894 52 V CB 1.608 33.302 31.823 -0.215 0.000 1.008 52 V HN 0.695 nan 8.190 nan 0.000 0.425 53 E N 5.478 125.597 120.200 -0.135 0.000 2.052 53 E HA 0.330 4.680 4.350 0.001 0.000 0.283 53 E C -0.416 176.055 176.600 -0.216 0.000 1.071 53 E CA -0.429 55.876 56.400 -0.158 0.000 0.851 53 E CB 1.727 31.364 29.700 -0.104 0.000 1.066 53 E HN 0.574 nan 8.360 nan 0.000 0.396 54 V N 3.017 122.760 119.914 -0.286 0.000 2.599 54 V HA -0.083 4.038 4.120 0.001 0.000 0.300 54 V C 0.765 176.676 176.094 -0.305 0.000 1.034 54 V CA 0.164 62.271 62.300 -0.321 0.000 1.115 54 V CB 1.324 32.901 31.823 -0.411 0.000 0.934 54 V HN 0.626 nan 8.190 nan 0.000 0.485 55 S N 4.254 119.807 115.700 -0.246 0.000 2.481 55 S HA 0.272 4.743 4.470 0.001 0.000 0.282 55 S C 1.231 175.645 174.600 -0.309 0.000 1.243 55 S CA -0.122 57.944 58.200 -0.223 0.000 1.078 55 S CB 0.810 63.931 63.200 -0.132 0.000 0.916 55 S HN 0.960 nan 8.310 nan 0.000 0.495 56 A N 4.486 127.046 122.820 -0.434 0.000 1.968 56 A HA 0.029 4.350 4.320 0.001 0.000 0.217 56 A C 1.940 179.319 177.584 -0.342 0.000 1.169 56 A CA 1.421 53.051 52.037 -0.677 0.000 0.638 56 A CB -0.650 17.517 19.000 -1.387 0.000 0.812 56 A HN 0.854 nan 8.150 nan 0.000 0.446 57 E N 0.579 120.728 120.200 -0.086 0.000 2.077 57 E HA -0.218 4.133 4.350 0.001 0.000 0.193 57 E C 1.583 178.157 176.600 -0.044 0.000 0.989 57 E CA 1.670 58.089 56.400 0.032 0.000 0.800 57 E CB -0.267 29.467 29.700 0.057 0.000 0.746 57 E HN 0.506 nan 8.360 nan 0.000 0.452 58 D N -1.034 119.334 120.400 -0.053 0.000 2.117 58 D HA -0.152 4.489 4.640 0.001 0.000 0.198 58 D C 1.867 178.120 176.300 -0.079 0.000 0.982 58 D CA 1.286 55.293 54.000 0.011 0.000 0.828 58 D CB -0.136 40.707 40.800 0.072 0.000 0.967 58 D HN 0.228 nan 8.370 nan 0.000 0.464 59 M N 0.020 119.504 119.600 -0.194 0.000 2.064 59 M HA -0.055 4.426 4.480 0.001 0.000 0.260 59 M C 2.005 178.130 176.300 -0.292 0.000 1.073 59 M CA 1.295 56.402 55.300 -0.321 0.000 1.124 59 M CB -0.620 31.732 32.600 -0.413 0.000 1.326 59 M HN 0.125 nan 8.290 nan 0.000 0.410 60 L N -0.497 120.541 121.223 -0.309 0.000 2.079 60 L HA -0.212 4.128 4.340 0.001 0.000 0.210 60 L C 1.996 178.886 176.870 0.033 0.000 1.081 60 L CA 2.375 57.122 54.840 -0.155 0.000 0.752 60 L CB -0.779 41.202 42.059 -0.129 0.000 0.896 60 L HN 0.670 nan 8.230 nan 0.000 0.433 61 T N -5.592 108.943 114.554 -0.033 0.000 3.040 61 T HA -0.041 4.310 4.350 0.001 0.000 0.252 61 T C 1.555 176.236 174.700 -0.032 0.000 1.064 61 T CA 0.532 62.623 62.100 -0.015 0.000 1.110 61 T CB -0.474 68.382 68.868 -0.020 0.000 0.921 61 T HN 0.417 nan 8.240 nan 0.000 0.480 62 c N 0.497 119.045 118.600 -0.087 0.000 3.038 62 c HA 0.447 5.018 4.570 0.001 0.000 0.279 62 c C 2.783 176.734 174.090 -0.231 0.000 1.276 62 c CA -0.812 55.487 56.329 -0.049 0.000 1.697 62 c CB -1.552 41.046 42.510 0.146 0.000 2.032 62 c HN 0.788 nan 8.230 nan 0.000 0.636 63 c N 1.101 119.354 118.600 -0.580 0.000 2.466 63 c HA 0.406 4.977 4.570 0.001 0.000 0.278 63 c C 1.796 175.822 174.090 -0.107 0.000 1.288 63 c CA 1.700 57.601 56.329 -0.715 0.000 1.722 63 c CB -1.452 40.709 42.510 -0.581 0.000 2.017 63 c HN 0.800 nan 8.230 nan 0.000 0.488 64 G N -0.659 108.099 108.800 -0.070 0.000 2.584 64 G HA2 -0.004 3.957 3.960 0.001 0.000 0.229 64 G HA3 -0.004 3.957 3.960 0.001 0.000 0.229 64 G C 0.744 175.620 174.900 -0.041 0.000 1.320 64 G CA -0.038 45.052 45.100 -0.016 0.000 0.891 64 G HN 1.154 nan 8.290 nan 0.000 0.573 65 G N -0.558 108.241 108.800 -0.003 0.000 2.479 65 G HA2 -0.048 3.913 3.960 0.001 0.000 0.220 65 G HA3 -0.048 3.913 3.960 0.001 0.000 0.220 65 G C 1.331 176.266 174.900 0.058 0.000 1.115 65 G CA 1.631 46.736 45.100 0.008 0.000 0.757 65 G HN 0.798 nan 8.290 nan 0.000 0.560 66 E N -0.332 119.912 120.200 0.073 0.000 2.265 66 E HA -0.089 4.262 4.350 0.001 0.000 0.196 66 E C 1.562 178.254 176.600 0.153 0.000 0.996 66 E CA 0.672 57.146 56.400 0.124 0.000 0.832 66 E CB -0.125 29.669 29.700 0.156 0.000 0.756 66 E HN 0.437 nan 8.360 nan 0.000 0.491 67 c N -0.834 117.748 118.600 -0.030 0.000 3.038 67 c HA 0.474 5.045 4.570 0.001 0.000 0.279 67 c C 1.206 174.765 174.090 -0.885 0.000 1.276 67 c CA 0.147 56.284 56.329 -0.320 0.000 1.697 67 c CB -0.108 42.048 42.510 -0.591 0.000 2.032 67 c HN 0.622 nan 8.230 nan 0.000 0.636 68 G N 1.083 109.507 108.800 -0.627 0.000 2.390 68 G HA2 -0.068 3.893 3.960 0.001 0.000 0.202 68 G HA3 -0.068 3.893 3.960 0.001 0.000 0.202 68 G C -1.115 173.483 174.900 -0.504 0.000 1.210 68 G CA 0.348 44.881 45.100 -0.946 0.000 1.271 68 G HN 0.131 nan 8.290 nan 0.000 0.543 69 D N 0.923 121.024 120.400 -0.499 0.000 2.945 69 D HA 0.554 5.195 4.640 0.001 0.000 0.369 69 D C 1.292 177.536 176.300 -0.093 0.000 1.294 69 D CA 1.604 55.469 54.000 -0.225 0.000 0.778 69 D CB -0.069 40.633 40.800 -0.162 0.000 1.188 69 D HN 1.654 nan 8.370 nan 0.000 0.479 70 G N 0.557 109.355 108.800 -0.004 0.000 2.685 70 G HA2 -0.437 3.524 3.960 0.001 0.000 0.329 70 G HA3 -0.437 3.524 3.960 0.001 0.000 0.329 70 G C 1.539 176.633 174.900 0.324 0.000 1.271 70 G CA 0.579 45.824 45.100 0.241 0.000 1.003 70 G HN 0.495 nan 8.290 nan 0.000 0.549 71 c N 0.951 119.660 118.600 0.182 0.000 2.485 71 c HA 0.136 4.707 4.570 0.001 0.000 0.283 71 c C 2.390 176.550 174.090 0.117 0.000 1.478 71 c CA 1.065 57.488 56.329 0.157 0.000 1.741 71 c CB -1.640 40.922 42.510 0.085 0.000 1.675 71 c HN 0.589 nan 8.230 nan 0.000 0.573 72 N N 0.334 119.078 118.700 0.073 0.000 2.336 72 N HA 0.310 5.051 4.740 0.001 0.000 0.189 72 N C 0.564 176.063 175.510 -0.018 0.000 1.113 72 N CA 1.001 54.059 53.050 0.012 0.000 0.858 72 N CB 0.242 38.711 38.487 -0.029 0.000 0.970 72 N HN 0.567 nan 8.380 nan 0.000 0.471 73 G N -2.224 106.594 108.800 0.030 0.000 2.539 73 G HA2 0.350 4.311 3.960 0.001 0.000 0.686 73 G HA3 0.350 4.311 3.960 0.001 0.000 0.686 73 G C -0.366 174.167 174.900 -0.613 0.000 1.258 73 G CA -0.675 44.384 45.100 -0.069 0.000 0.846 73 G HN 0.417 nan 8.290 nan 0.000 0.647 74 G N -1.212 107.006 108.800 -0.970 0.000 2.749 74 G HA2 0.825 4.786 3.960 0.001 0.000 0.300 74 G HA3 0.825 4.786 3.960 0.001 0.000 0.300 74 G C -1.226 173.063 174.900 -1.020 0.000 1.352 74 G CA -0.803 43.290 45.100 -1.679 0.000 0.789 74 G HN 1.036 nan 8.290 nan 0.000 0.509 75 F N 0.663 120.355 119.950 -0.430 0.000 2.361 75 F HA 0.384 4.911 4.527 0.001 0.000 0.364 75 F C -1.556 174.271 175.800 0.046 0.000 1.117 75 F CA -1.856 56.067 58.000 -0.128 0.000 1.071 75 F CB 2.340 41.272 39.000 -0.114 0.000 1.188 75 F HN 0.191 nan 8.300 nan 0.000 0.464 76 P HA -0.277 nan 4.420 nan 0.000 0.217 76 P C 1.761 179.323 177.300 0.436 0.000 1.162 76 P CA 2.320 65.643 63.100 0.370 0.000 0.901 76 P CB 0.071 31.933 31.700 0.271 0.000 0.793 77 S N -1.321 114.559 115.700 0.300 0.000 2.442 77 S HA -0.092 4.379 4.470 0.001 0.000 0.236 77 S C 2.245 177.031 174.600 0.310 0.000 1.007 77 S CA 1.363 59.715 58.200 0.253 0.000 0.965 77 S CB -1.823 61.444 63.200 0.110 0.000 0.773 77 S HN 0.244 nan 8.310 nan 0.000 0.504 78 G N 1.291 110.274 108.800 0.304 0.000 2.403 78 G HA2 0.166 4.126 3.960 0.001 0.000 0.216 78 G HA3 0.166 4.126 3.960 0.001 0.000 0.216 78 G C 1.647 176.754 174.900 0.345 0.000 1.154 78 G CA 0.583 45.853 45.100 0.283 0.000 0.784 78 G HN 0.750 nan 8.290 nan 0.000 0.538 79 A N 0.330 123.384 122.820 0.390 0.000 1.902 79 A HA -0.040 4.281 4.320 0.001 0.000 0.217 79 A C 2.148 179.918 177.584 0.311 0.000 1.181 79 A CA 1.436 53.692 52.037 0.364 0.000 0.623 79 A CB -0.662 18.535 19.000 0.327 0.000 0.818 79 A HN 0.487 nan 8.150 nan 0.000 0.443 80 W N 0.232 121.662 121.300 0.217 0.000 2.425 80 W HA -0.042 4.618 4.660 0.001 0.000 0.277 80 W C 2.024 178.728 176.519 0.308 0.000 1.231 80 W CA 0.984 58.478 57.345 0.249 0.000 1.248 80 W CB -0.354 29.187 29.460 0.135 0.000 1.117 80 W HN 0.307 nan 8.180 nan 0.000 0.568 81 N N -0.255 118.717 118.700 0.453 0.000 2.142 81 N HA -0.175 4.566 4.740 0.001 0.000 0.186 81 N C 1.523 177.213 175.510 0.301 0.000 1.023 81 N CA 1.220 54.459 53.050 0.315 0.000 0.852 81 N CB -1.086 37.551 38.487 0.250 0.000 0.998 81 N HN 0.120 nan 8.380 nan 0.000 0.424 82 F N -0.195 119.881 119.950 0.209 0.000 2.171 82 F HA -0.175 4.354 4.527 0.003 0.000 0.300 82 F C 2.124 178.028 175.800 0.174 0.000 1.090 82 F CA 1.136 59.236 58.000 0.166 0.000 1.293 82 F CB -0.200 38.894 39.000 0.156 0.000 1.013 82 F HN 0.134 nan 8.300 nan 0.000 0.486 83 W N 1.677 123.033 121.300 0.093 0.000 2.363 83 W HA -0.186 4.475 4.660 0.002 0.000 0.296 83 W C 2.615 179.094 176.519 -0.065 0.000 1.212 83 W CA 2.827 60.138 57.345 -0.057 0.000 1.260 83 W CB -0.992 28.439 29.460 -0.048 0.000 1.131 83 W HN 0.144 nan 8.180 nan 0.000 0.530 84 T N -2.347 112.204 114.554 -0.005 0.000 3.043 84 T HA 0.016 4.367 4.350 0.001 0.000 0.263 84 T C 1.667 176.373 174.700 0.010 0.000 1.094 84 T CA 1.207 63.242 62.100 -0.109 0.000 1.127 84 T CB -0.017 68.828 68.868 -0.039 0.000 0.905 84 T HN -0.072 nan 8.240 nan 0.000 0.490 85 K N 0.824 121.207 120.400 -0.027 0.000 2.063 85 K HA 0.278 4.599 4.320 0.001 0.000 0.204 85 K C 2.209 178.793 176.600 -0.027 0.000 1.039 85 K CA 0.772 57.040 56.287 -0.032 0.000 0.957 85 K CB 0.184 32.647 32.500 -0.062 0.000 0.764 85 K HN 0.055 nan 8.250 nan 0.000 0.447 86 K N -0.595 119.565 120.400 -0.400 0.000 2.367 86 K HA 0.285 4.606 4.320 0.001 0.000 0.195 86 K C 0.437 176.542 176.600 -0.824 0.000 1.060 86 K CA 0.673 56.677 56.287 -0.472 0.000 1.022 86 K CB 0.828 32.801 32.500 -0.878 0.000 0.894 86 K HN 0.345 nan 8.250 nan 0.000 0.540 87 G N 1.460 109.688 108.800 -0.953 0.000 2.796 87 G HA2 -0.226 3.735 3.960 0.001 0.000 0.571 87 G HA3 -0.226 3.735 3.960 0.001 0.000 0.571 87 G C -0.967 173.697 174.900 -0.394 0.000 1.370 87 G CA -0.748 43.689 45.100 -1.105 0.000 0.856 87 G HN 0.096 nan 8.290 nan 0.000 0.538 88 L N -0.238 120.899 121.223 -0.143 0.000 2.401 88 L HA 0.689 5.030 4.340 0.001 0.000 0.266 88 L C 0.940 177.796 176.870 -0.023 0.000 0.991 88 L CA -1.313 53.516 54.840 -0.019 0.000 0.818 88 L CB 2.041 44.100 42.059 0.001 0.000 1.321 88 L HN 0.981 nan 8.230 nan 0.000 0.413 89 V N -0.709 119.160 119.914 -0.075 0.000 3.295 89 V HA 0.640 4.760 4.120 0.001 0.000 0.308 89 V C 0.517 176.574 176.094 -0.060 0.000 1.068 89 V CA -0.591 61.676 62.300 -0.055 0.000 1.062 89 V CB 1.451 33.179 31.823 -0.158 0.000 1.162 89 V HN 0.876 nan 8.190 nan 0.000 0.456 90 S N 0.040 115.701 115.700 -0.065 0.000 2.632 90 S HA 0.823 5.294 4.470 0.001 0.000 0.267 90 S C 0.166 174.657 174.600 -0.182 0.000 1.276 90 S CA 0.058 58.178 58.200 -0.134 0.000 0.998 90 S CB 0.954 64.118 63.200 -0.061 0.000 0.953 90 S HN 2.292 nan 8.310 nan 0.000 0.547 91 G N -0.294 108.411 108.800 -0.159 0.000 2.405 91 G HA2 0.537 4.498 3.960 0.001 0.000 0.312 91 G HA3 0.537 4.498 3.960 0.001 0.000 0.312 91 G C -0.295 174.546 174.900 -0.097 0.000 1.579 91 G CA -0.357 44.662 45.100 -0.135 0.000 0.933 91 G HN 0.983 nan 8.290 nan 0.000 0.628 92 G N 0.034 108.803 108.800 -0.052 0.000 2.574 92 G HA2 0.653 4.613 3.960 0.001 0.000 0.248 92 G HA3 0.653 4.613 3.960 0.001 0.000 0.248 92 G C 0.475 175.399 174.900 0.040 0.000 1.422 92 G CA -1.044 44.048 45.100 -0.013 0.000 1.051 92 G HN 0.746 nan 8.290 nan 0.000 0.560 93 L N -0.686 120.582 121.223 0.076 0.000 2.474 93 L HA 0.153 4.494 4.340 0.001 0.000 0.259 93 L C 0.394 177.384 176.870 0.201 0.000 1.232 93 L CA -0.648 54.286 54.840 0.157 0.000 0.821 93 L CB 0.360 42.506 42.059 0.145 0.000 1.108 93 L HN 0.541 nan 8.230 nan 0.000 0.495 94 Y N 2.570 122.973 120.300 0.172 0.000 2.717 94 Y HA -0.149 4.403 4.550 0.003 0.000 0.330 94 Y C 1.263 177.212 175.900 0.081 0.000 1.217 94 Y CA 0.651 58.826 58.100 0.125 0.000 1.506 94 Y CB 0.078 38.622 38.460 0.140 0.000 1.268 94 Y HN 0.655 nan 8.280 nan 0.000 0.561 95 N N 1.608 119.954 118.700 -0.590 0.000 2.828 95 N HA -0.294 4.447 4.740 0.001 0.000 0.248 95 N C 1.081 176.619 175.510 0.048 0.000 1.044 95 N CA 1.254 54.088 53.050 -0.360 0.000 0.851 95 N CB -1.252 37.091 38.487 -0.239 0.000 1.136 95 N HN 0.774 nan 8.380 nan 0.000 0.572 96 S N -1.237 114.489 115.700 0.044 0.000 2.436 96 S HA -0.049 4.422 4.470 0.001 0.000 0.228 96 S C 0.736 175.477 174.600 0.234 0.000 1.014 96 S CA 1.558 59.838 58.200 0.134 0.000 0.950 96 S CB -0.138 63.114 63.200 0.086 0.000 0.784 96 S HN 0.519 nan 8.310 nan 0.000 0.504 97 H N -0.782 118.267 119.070 -0.035 0.000 2.992 97 H HA -0.086 4.471 4.556 0.002 0.000 0.266 97 H C -0.699 174.641 175.328 0.019 0.000 1.200 97 H CA 0.643 56.682 56.048 -0.014 0.000 1.135 97 H CB -2.380 27.378 29.762 -0.006 0.000 1.282 97 H HN 0.345 nan 8.280 nan 0.000 0.351 98 V N 0.040 120.003 119.914 0.082 0.000 2.427 98 V HA 0.688 4.809 4.120 0.001 0.000 0.286 98 V C 1.209 177.303 176.094 -0.001 0.000 1.034 98 V CA 0.364 62.708 62.300 0.073 0.000 0.893 98 V CB 1.488 33.346 31.823 0.060 0.000 0.982 98 V HN 0.930 nan 8.190 nan 0.000 0.452 99 G N 2.981 111.790 108.800 0.015 0.000 2.796 99 G HA2 -0.208 3.753 3.960 0.001 0.000 0.571 99 G HA3 -0.208 3.753 3.960 0.001 0.000 0.571 99 G C 0.796 175.255 174.900 -0.734 0.000 1.370 99 G CA -0.073 44.882 45.100 -0.242 0.000 0.856 99 G HN 1.168 nan 8.290 nan 0.000 0.538 100 c N 0.125 118.059 118.600 -1.109 0.000 2.436 100 c HA 0.211 4.782 4.570 0.001 0.000 0.277 100 c C 1.489 175.373 174.090 -0.343 0.000 1.241 100 c CA 1.849 57.608 56.329 -0.950 0.000 1.721 100 c CB -1.004 41.182 42.510 -0.540 0.000 2.043 100 c HN 0.613 nan 8.230 nan 0.000 0.472 101 R N 0.537 120.908 120.500 -0.215 0.000 2.487 101 R HA 0.345 4.686 4.340 0.001 0.000 0.288 101 R C -2.829 173.419 176.300 -0.086 0.000 1.394 101 R CA -1.397 54.640 56.100 -0.105 0.000 1.155 101 R CB 1.330 31.617 30.300 -0.022 0.000 1.156 101 R HN 0.325 nan 8.270 nan 0.000 0.553 102 P HA -0.079 nan 4.420 nan 0.000 0.272 102 P C -0.822 176.506 177.300 0.047 0.000 1.230 102 P CA -0.315 62.760 63.100 -0.041 0.000 0.788 102 P CB 0.422 32.057 31.700 -0.108 0.000 0.949 103 Y N 1.551 121.839 120.300 -0.019 0.000 2.610 103 Y HA 0.036 4.586 4.550 0.001 0.000 0.332 103 Y C 1.593 177.577 175.900 0.140 0.000 1.201 103 Y CA 0.479 58.615 58.100 0.060 0.000 1.465 103 Y CB 0.351 38.900 38.460 0.149 0.000 1.283 103 Y HN 0.359 nan 8.280 nan 0.000 0.563 104 S N 4.075 119.628 115.700 -0.244 0.000 2.524 104 S HA 0.286 4.757 4.470 0.001 0.000 0.215 104 S C 0.178 174.739 174.600 -0.065 0.000 0.986 104 S CA -0.171 57.981 58.200 -0.080 0.000 0.911 104 S CB -0.318 62.809 63.200 -0.120 0.000 0.805 104 S HN 0.481 nan 8.310 nan 0.000 0.501 105 I N 3.175 123.415 120.570 -0.550 0.000 2.315 105 I HA 0.379 4.550 4.170 0.001 0.000 0.291 105 I C -2.657 173.205 176.117 -0.424 0.000 1.006 105 I CA -2.699 58.328 61.300 -0.455 0.000 1.265 105 I CB 1.256 38.940 38.000 -0.526 0.000 1.387 105 I HN -0.052 nan 8.210 nan 0.000 0.475 106 P HA 0.062 nan 4.420 nan 0.000 0.266 106 P C -2.330 174.735 177.300 -0.393 0.000 1.195 106 P CA -0.699 61.819 63.100 -0.969 0.000 0.768 106 P CB -0.155 31.131 31.700 -0.691 0.000 0.838 107 P HA 0.113 nan 4.420 nan 0.000 0.274 107 P C -0.690 176.541 177.300 -0.115 0.000 1.237 107 P CA -0.025 63.032 63.100 -0.072 0.000 0.793 107 P CB 0.602 32.308 31.700 0.011 0.000 0.977 108 c N -1.290 117.242 118.600 -0.113 0.000 3.320 108 c HA 0.508 5.079 4.570 0.001 0.000 0.335 108 c C -0.599 173.338 174.090 -0.254 0.000 1.430 108 c CA -0.939 55.259 56.329 -0.218 0.000 1.271 108 c CB 1.226 43.539 42.510 -0.328 0.000 1.609 108 c HN 0.418 nan 8.230 nan 0.000 0.457 109 E N 1.186 121.233 120.200 -0.254 0.000 2.223 109 E HA 0.249 4.600 4.350 0.001 0.000 0.282 109 E C -0.470 175.911 176.600 -0.364 0.000 1.046 109 E CA 0.224 56.516 56.400 -0.180 0.000 0.857 109 E CB 0.252 29.886 29.700 -0.111 0.000 1.055 109 E HN 0.647 nan 8.360 nan 0.000 0.409 110 H N 3.136 122.116 119.070 -0.150 0.000 2.746 110 H HA 0.115 4.671 4.556 0.001 0.000 0.269 110 H C -0.184 175.119 175.328 -0.043 0.000 1.248 110 H CA -0.400 55.451 56.048 -0.328 0.000 1.258 110 H CB -0.035 29.370 29.762 -0.593 0.000 1.441 110 H HN 0.651 nan 8.280 nan 0.000 0.508 111 H N -0.825 118.188 119.070 -0.095 0.000 2.820 111 H HA -0.159 4.396 4.556 -0.001 0.000 0.295 111 H C -0.124 175.268 175.328 0.106 0.000 1.187 111 H CA 0.929 56.983 56.048 0.011 0.000 1.144 111 H CB -1.721 28.069 29.762 0.046 0.000 1.354 111 H HN 0.425 nan 8.280 nan 0.000 0.395 112 V N -3.967 116.028 119.914 0.135 0.000 3.188 112 V HA 0.596 4.717 4.120 0.001 0.000 0.305 112 V C -0.089 176.031 176.094 0.043 0.000 1.232 112 V CA -1.350 61.019 62.300 0.115 0.000 1.043 112 V CB 2.690 34.616 31.823 0.172 0.000 1.068 112 V HN 0.154 nan 8.190 nan 0.000 0.439 113 N N 0.790 119.509 118.700 0.031 0.000 2.473 113 N HA 0.856 5.596 4.740 0.001 0.000 0.291 113 N C 0.054 175.574 175.510 0.016 0.000 1.083 113 N CA 0.563 53.618 53.050 0.009 0.000 0.951 113 N CB 1.918 40.407 38.487 0.004 0.000 1.164 113 N HN 1.374 nan 8.380 nan 0.000 0.480 114 G N -1.009 107.793 108.800 0.003 0.000 2.489 114 G HA2 0.165 4.125 3.960 0.001 0.000 0.305 114 G HA3 0.165 4.125 3.960 0.001 0.000 0.305 114 G C 0.012 174.912 174.900 -0.000 0.000 1.311 114 G CA -0.373 44.733 45.100 0.011 0.000 0.813 114 G HN 0.362 nan 8.290 nan 0.000 0.480 115 S N -1.069 114.634 115.700 0.006 0.000 2.603 115 S HA 0.209 4.680 4.470 0.001 0.000 0.220 115 S C 0.990 175.585 174.600 -0.008 0.000 0.967 115 S CA 0.151 58.352 58.200 0.002 0.000 0.920 115 S CB 0.096 63.303 63.200 0.011 0.000 0.773 115 S HN 0.475 nan 8.310 nan 0.000 0.529 116 R N 1.755 122.246 120.500 -0.015 0.000 2.532 116 R HA 0.476 4.817 4.340 0.001 0.000 0.272 116 R C -2.866 173.395 176.300 -0.064 0.000 1.032 116 R CA -2.287 53.792 56.100 -0.035 0.000 1.089 116 R CB 0.356 30.636 30.300 -0.034 0.000 1.098 116 R HN 0.137 nan 8.270 nan 0.000 0.526 117 P HA 0.072 nan 4.420 nan 0.000 0.271 117 P C -2.436 174.776 177.300 -0.147 0.000 1.218 117 P CA -1.042 61.996 63.100 -0.103 0.000 0.780 117 P CB 0.290 31.926 31.700 -0.105 0.000 0.901 118 P HA -0.002 nan 4.420 nan 0.000 0.269 118 P C -0.530 176.608 177.300 -0.270 0.000 1.215 118 P CA -0.002 62.971 63.100 -0.212 0.000 0.780 118 P CB 0.511 32.102 31.700 -0.181 0.000 0.898 119 c N 1.833 120.198 118.600 -0.392 0.000 2.601 119 c HA 0.393 4.964 4.570 0.001 0.000 0.409 119 c C 1.071 174.977 174.090 -0.306 0.000 1.293 119 c CA 0.304 56.379 56.329 -0.423 0.000 2.101 119 c CB -0.272 41.825 42.510 -0.688 0.000 2.639 119 c HN 0.651 nan 8.230 nan 0.000 0.592 120 T N -0.554 113.863 114.554 -0.228 0.000 3.009 120 T HA 0.405 4.756 4.350 0.001 0.000 0.346 120 T C 1.037 175.658 174.700 -0.132 0.000 1.092 120 T CA 0.089 62.089 62.100 -0.166 0.000 1.080 120 T CB 0.967 69.756 68.868 -0.131 0.000 1.037 120 T HN 0.910 nan 8.240 nan 0.000 0.487 121 G N 2.008 110.734 108.800 -0.123 0.000 2.928 121 G HA2 -0.209 3.752 3.960 0.001 0.000 0.223 121 G HA3 -0.209 3.752 3.960 0.001 0.000 0.223 121 G C 0.413 175.280 174.900 -0.055 0.000 1.074 121 G CA 0.501 45.553 45.100 -0.079 0.000 0.703 121 G HN 0.800 nan 8.290 nan 0.000 0.629 122 E N 0.626 120.789 120.200 -0.062 0.000 1.936 122 E HA 0.464 4.815 4.350 0.001 0.000 0.267 122 E C 0.226 176.796 176.600 -0.050 0.000 1.076 122 E CA -0.354 56.017 56.400 -0.048 0.000 0.870 122 E CB 0.682 30.354 29.700 -0.047 0.000 1.093 122 E HN 0.205 nan 8.360 nan 0.000 0.411 123 G N 3.004 111.781 108.800 -0.037 0.000 2.719 123 G HA2 0.213 4.174 3.960 0.001 0.000 0.298 123 G HA3 0.213 4.174 3.960 0.001 0.000 0.298 123 G C -0.853 174.033 174.900 -0.023 0.000 1.433 123 G CA -0.699 44.377 45.100 -0.039 0.000 1.034 123 G HN 0.237 nan 8.290 nan 0.000 0.517 124 D N 1.046 121.430 120.400 -0.027 0.000 2.329 124 D HA 0.354 4.995 4.640 0.001 0.000 0.246 124 D C 0.468 176.760 176.300 -0.014 0.000 1.111 124 D CA 0.205 54.195 54.000 -0.017 0.000 0.941 124 D CB 1.301 42.088 40.800 -0.022 0.000 1.169 124 D HN 0.200 nan 8.370 nan 0.000 0.441 125 T N 2.610 117.164 114.554 0.001 0.000 2.799 125 T HA 0.282 4.633 4.350 0.001 0.000 0.296 125 T C -1.940 172.752 174.700 -0.013 0.000 0.947 125 T CA -0.934 61.171 62.100 0.009 0.000 1.141 125 T CB 0.535 69.422 68.868 0.031 0.000 0.891 125 T HN 0.123 nan 8.240 nan 0.000 0.533 126 P HA 0.164 nan 4.420 nan 0.000 0.271 126 P C 0.131 177.412 177.300 -0.032 0.000 1.233 126 P CA -0.505 62.568 63.100 -0.044 0.000 0.789 126 P CB 0.555 32.212 31.700 -0.071 0.000 0.951 127 K N 0.049 120.427 120.400 -0.037 0.000 2.258 127 K HA 0.158 4.479 4.320 0.001 0.000 0.264 127 K C -0.044 176.532 176.600 -0.040 0.000 1.007 127 K CA -0.250 56.017 56.287 -0.034 0.000 0.941 127 K CB 0.328 32.805 32.500 -0.038 0.000 0.966 127 K HN 0.464 nan 8.250 nan 0.000 0.480 128 c N 2.813 121.392 118.600 -0.036 0.000 2.218 128 c HA 0.180 4.751 4.570 0.001 0.000 0.353 128 c C 0.462 174.500 174.090 -0.086 0.000 1.070 128 c CA -0.330 55.974 56.329 -0.042 0.000 1.497 128 c CB -1.462 41.042 42.510 -0.010 0.000 1.951 128 c HN 0.620 nan 8.230 nan 0.000 0.493 129 S N 5.073 120.699 115.700 -0.122 0.000 2.410 129 S HA 0.372 4.842 4.470 0.001 0.000 0.304 129 S C 0.252 174.632 174.600 -0.367 0.000 1.095 129 S CA -0.417 57.677 58.200 -0.177 0.000 1.089 129 S CB 0.092 63.217 63.200 -0.126 0.000 0.968 129 S HN 0.836 nan 8.310 nan 0.000 0.480 130 K N 4.118 124.218 120.400 -0.500 0.000 3.006 130 K HA 0.166 4.487 4.320 0.001 0.000 0.262 130 K C -0.024 176.110 176.600 -0.777 0.000 1.289 130 K CA -0.175 55.424 56.287 -1.148 0.000 1.245 130 K CB -0.226 31.831 32.500 -0.737 0.000 1.614 130 K HN 0.745 nan 8.250 nan 0.000 0.322 131 T N -3.111 111.171 114.554 -0.454 0.000 2.889 131 T HA 0.350 4.701 4.350 0.001 0.000 0.315 131 T C -0.091 174.630 174.700 0.035 0.000 1.291 131 T CA -0.895 61.157 62.100 -0.080 0.000 1.028 131 T CB 0.951 69.786 68.868 -0.055 0.000 1.235 131 T HN 0.148 nan 8.240 nan 0.000 0.491 132 c N 2.342 121.018 118.600 0.126 0.000 2.362 132 c HA 0.651 5.222 4.570 0.001 0.000 0.363 132 c C 1.040 175.167 174.090 0.063 0.000 1.220 132 c CA -0.729 55.657 56.329 0.095 0.000 2.379 132 c CB 0.428 43.055 42.510 0.195 0.000 2.351 132 c HN 1.102 nan 8.230 nan 0.000 0.582 133 E N 2.947 123.157 120.200 0.017 0.000 2.418 133 E HA 0.137 4.488 4.350 0.001 0.000 0.261 133 E C -2.306 174.347 176.600 0.089 0.000 1.070 133 E CA -0.659 55.752 56.400 0.019 0.000 0.931 133 E CB -0.054 29.627 29.700 -0.031 0.000 0.954 133 E HN 0.436 nan 8.360 nan 0.000 0.439 134 P HA -0.001 nan 4.420 nan 0.000 0.265 134 P C 0.676 178.040 177.300 0.107 0.000 1.193 134 P CA 0.979 64.126 63.100 0.079 0.000 0.765 134 P CB 0.836 32.568 31.700 0.054 0.000 0.823 135 G N 1.834 110.693 108.800 0.099 0.000 2.234 135 G HA2 -0.276 3.685 3.960 0.001 0.000 0.235 135 G HA3 -0.276 3.685 3.960 0.001 0.000 0.235 135 G C -0.201 174.760 174.900 0.102 0.000 0.997 135 G CA -0.044 45.108 45.100 0.088 0.000 0.623 135 G HN 0.610 nan 8.290 nan 0.000 0.514 136 Y N 2.152 122.475 120.300 0.039 0.000 2.301 136 Y HA 0.626 5.178 4.550 0.002 0.000 0.325 136 Y C 0.246 176.170 175.900 0.040 0.000 1.203 136 Y CA 0.267 58.392 58.100 0.041 0.000 1.255 136 Y CB 1.557 40.044 38.460 0.044 0.000 1.232 136 Y HN 0.180 nan 8.280 nan 0.000 0.501 137 S N 6.481 121.645 115.700 -0.895 0.000 2.546 137 S HA 0.456 4.927 4.470 0.001 0.000 0.274 137 S C -2.641 171.528 174.600 -0.718 0.000 1.121 137 S CA -1.141 56.763 58.200 -0.493 0.000 0.887 137 S CB 2.176 65.216 63.200 -0.268 0.000 1.094 137 S HN 0.597 nan 8.310 nan 0.000 0.474 138 P HA 0.291 nan 4.420 nan 0.000 0.323 138 P C -0.244 177.145 177.300 0.148 0.000 1.309 138 P CA -0.447 62.652 63.100 -0.002 0.000 0.739 138 P CB 0.133 31.844 31.700 0.020 0.000 1.454 139 S N -2.012 113.764 115.700 0.127 0.000 2.600 139 S HA -0.000 4.471 4.470 0.001 0.000 0.265 139 S C 1.299 176.022 174.600 0.205 0.000 1.325 139 S CA -0.335 57.968 58.200 0.171 0.000 1.002 139 S CB -0.357 62.919 63.200 0.127 0.000 0.921 139 S HN 0.470 nan 8.310 nan 0.000 0.554 140 Y N 1.961 122.321 120.300 0.100 0.000 2.096 140 Y HA -0.288 4.262 4.550 0.001 0.000 0.278 140 Y C 2.502 178.445 175.900 0.070 0.000 1.192 140 Y CA 2.557 60.701 58.100 0.074 0.000 1.143 140 Y CB -0.349 38.141 38.460 0.049 0.000 0.963 140 Y HN 0.877 nan 8.280 nan 0.000 0.505 141 K N 0.298 120.768 120.400 0.117 0.000 2.057 141 K HA -0.222 4.099 4.320 0.001 0.000 0.207 141 K C 1.789 178.382 176.600 -0.010 0.000 1.049 141 K CA 2.055 58.361 56.287 0.032 0.000 0.931 141 K CB -0.266 32.301 32.500 0.112 0.000 0.714 141 K HN 0.537 nan 8.250 nan 0.000 0.440 142 E N 0.007 120.221 120.200 0.023 0.000 2.347 142 E HA -0.137 4.213 4.350 0.001 0.000 0.196 142 E C 0.731 177.325 176.600 -0.009 0.000 1.008 142 E CA 0.774 57.183 56.400 0.016 0.000 0.852 142 E CB 0.100 29.820 29.700 0.033 0.000 0.783 142 E HN 0.321 nan 8.360 nan 0.000 0.505 143 D N 0.418 120.808 120.400 -0.017 0.000 2.342 143 D HA -0.006 4.635 4.640 0.001 0.000 0.221 143 D C -0.218 176.015 176.300 -0.113 0.000 1.101 143 D CA 0.090 54.089 54.000 -0.002 0.000 0.837 143 D CB 0.278 41.162 40.800 0.140 0.000 0.938 143 D HN -0.228 nan 8.370 nan 0.000 0.508 144 K N 0.704 120.994 120.400 -0.183 0.000 2.379 144 K HA 0.135 4.456 4.320 0.001 0.000 0.284 144 K C -0.736 175.708 176.600 -0.261 0.000 1.044 144 K CA -0.130 56.004 56.287 -0.256 0.000 0.974 144 K CB 0.576 32.898 32.500 -0.298 0.000 0.962 144 K HN 0.290 nan 8.250 nan 0.000 0.474 145 H N 2.230 121.203 119.070 -0.163 0.000 2.541 145 H HA 0.285 4.842 4.556 0.001 0.000 0.316 145 H C -0.617 174.653 175.328 -0.097 0.000 1.043 145 H CA -0.288 55.773 56.048 0.021 0.000 1.232 145 H CB 0.327 30.165 29.762 0.126 0.000 1.406 145 H HN 0.304 nan 8.280 nan 0.000 0.469 146 F N 1.041 120.967 119.950 -0.039 0.000 2.397 146 F HA 0.498 5.026 4.527 0.002 0.000 0.331 146 F C 1.270 176.591 175.800 -0.797 0.000 1.090 146 F CA -0.567 57.218 58.000 -0.358 0.000 1.065 146 F CB 1.499 40.328 39.000 -0.285 0.000 1.184 146 F HN 0.567 nan 8.300 nan 0.000 0.499 147 G N -0.008 107.936 108.800 -1.427 0.000 2.412 147 G HA2 0.379 4.340 3.960 0.001 0.000 0.318 147 G HA3 0.379 4.340 3.960 0.001 0.000 0.318 147 G C -0.393 174.077 174.900 -0.717 0.000 1.146 147 G CA -0.413 43.508 45.100 -1.965 0.000 0.882 147 G HN 0.879 nan 8.290 nan 0.000 0.501 148 c N 0.391 118.721 118.600 -0.450 0.000 3.038 148 c HA 0.580 5.151 4.570 0.001 0.000 0.279 148 c C 1.037 175.071 174.090 -0.093 0.000 1.276 148 c CA 0.230 56.440 56.329 -0.197 0.000 1.697 148 c CB -1.522 40.915 42.510 -0.123 0.000 2.032 148 c HN 0.896 nan 8.230 nan 0.000 0.636 149 S N -0.794 114.866 115.700 -0.066 0.000 2.543 149 S HA 0.586 5.057 4.470 0.001 0.000 0.274 149 S C -1.077 173.585 174.600 0.103 0.000 1.149 149 S CA -0.287 57.956 58.200 0.071 0.000 0.866 149 S CB 1.505 64.811 63.200 0.177 0.000 1.111 149 S HN 0.147 nan 8.310 nan 0.000 0.457 150 S N 1.868 117.638 115.700 0.117 0.000 2.733 150 S HA 0.780 5.251 4.470 0.001 0.000 0.294 150 S C -1.254 173.361 174.600 0.025 0.000 1.149 150 S CA -0.610 57.621 58.200 0.052 0.000 1.034 150 S CB 0.169 63.480 63.200 0.185 0.000 1.015 150 S HN 1.231 nan 8.310 nan 0.000 0.486 151 Y N 0.697 120.961 120.300 -0.060 0.000 2.669 151 Y HA 0.849 5.400 4.550 0.002 0.000 0.335 151 Y C -0.587 175.222 175.900 -0.152 0.000 1.116 151 Y CA -1.379 56.671 58.100 -0.085 0.000 1.081 151 Y CB 0.806 39.225 38.460 -0.069 0.000 1.297 151 Y HN 0.347 nan 8.280 nan 0.000 0.484 152 S N 1.020 116.811 115.700 0.151 0.000 2.478 152 S HA 0.594 5.065 4.470 0.001 0.000 0.312 152 S C -0.950 173.692 174.600 0.071 0.000 1.094 152 S CA -0.796 57.427 58.200 0.039 0.000 1.081 152 S CB 1.386 64.591 63.200 0.008 0.000 1.007 152 S HN 0.551 nan 8.310 nan 0.000 0.475 153 V N 2.962 122.896 119.914 0.033 0.000 2.583 153 V HA 0.501 4.622 4.120 0.001 0.000 0.287 153 V C 0.829 176.918 176.094 -0.009 0.000 1.051 153 V CA -0.754 61.557 62.300 0.018 0.000 1.010 153 V CB 0.875 32.699 31.823 0.002 0.000 0.988 153 V HN 1.012 nan 8.190 nan 0.000 0.478 154 A N 3.702 126.516 122.820 -0.010 0.000 2.466 154 A HA 0.140 4.461 4.320 0.001 0.000 0.238 154 A C 0.837 178.419 177.584 -0.003 0.000 1.074 154 A CA -0.169 51.863 52.037 -0.008 0.000 0.774 154 A CB -0.123 18.870 19.000 -0.011 0.000 1.015 154 A HN 0.850 nan 8.150 nan 0.000 0.498 155 N N 2.314 121.017 118.700 0.006 0.000 2.744 155 N HA -0.036 4.705 4.740 0.001 0.000 0.290 155 N C -0.832 174.697 175.510 0.031 0.000 1.206 155 N CA 0.298 53.361 53.050 0.022 0.000 1.119 155 N CB -0.701 37.803 38.487 0.028 0.000 1.449 155 N HN 0.649 nan 8.380 nan 0.000 0.514 156 N N 1.614 120.334 118.700 0.033 0.000 2.549 156 N HA -0.006 4.735 4.740 0.001 0.000 0.290 156 N C 0.482 176.025 175.510 0.055 0.000 1.122 156 N CA -0.265 52.804 53.050 0.031 0.000 0.885 156 N CB 1.205 39.694 38.487 0.003 0.000 1.455 156 N HN 0.364 nan 8.380 nan 0.000 0.521 157 E N 2.674 122.923 120.200 0.083 0.000 2.065 157 E HA -0.264 4.087 4.350 0.001 0.000 0.201 157 E C 0.630 177.227 176.600 -0.005 0.000 1.016 157 E CA 1.737 58.207 56.400 0.117 0.000 0.818 157 E CB 0.324 30.021 29.700 -0.004 0.000 0.749 157 E HN 0.401 nan 8.360 nan 0.000 0.453 158 K N 0.726 121.078 120.400 -0.081 0.000 2.057 158 K HA -0.128 4.193 4.320 0.001 0.000 0.207 158 K C 1.984 178.521 176.600 -0.106 0.000 1.049 158 K CA 1.592 57.796 56.287 -0.138 0.000 0.931 158 K CB -0.122 32.309 32.500 -0.115 0.000 0.714 158 K HN 0.250 nan 8.250 nan 0.000 0.440 159 E N -0.230 119.938 120.200 -0.053 0.000 2.106 159 E HA -0.109 4.241 4.350 0.001 0.000 0.192 159 E C 1.955 178.542 176.600 -0.021 0.000 0.984 159 E CA 0.982 57.359 56.400 -0.039 0.000 0.806 159 E CB -0.081 29.602 29.700 -0.028 0.000 0.750 159 E HN 0.257 nan 8.360 nan 0.000 0.458 160 I N 0.562 121.132 120.570 -0.000 0.000 2.252 160 I HA -0.275 3.896 4.170 0.001 0.000 0.245 160 I C 2.436 178.570 176.117 0.029 0.000 1.102 160 I CA 1.010 62.310 61.300 -0.001 0.000 1.385 160 I CB -0.157 37.819 38.000 -0.041 0.000 1.064 160 I HN 0.142 nan 8.210 nan 0.000 0.414 161 M N 0.325 119.901 119.600 -0.040 0.000 2.117 161 M HA -0.183 4.298 4.480 0.001 0.000 0.262 161 M C 2.563 178.793 176.300 -0.117 0.000 1.065 161 M CA 2.046 57.129 55.300 -0.362 0.000 1.114 161 M CB -0.471 31.533 32.600 -0.993 0.000 1.361 161 M HN 0.309 nan 8.290 nan 0.000 0.408 162 A N 0.010 122.776 122.820 -0.088 0.000 1.902 162 A HA -0.217 4.104 4.320 0.001 0.000 0.217 162 A C 1.938 179.600 177.584 0.131 0.000 1.181 162 A CA 2.122 54.163 52.037 0.006 0.000 0.623 162 A CB -0.703 18.272 19.000 -0.042 0.000 0.818 162 A HN 0.465 nan 8.150 nan 0.000 0.443 163 E N 0.494 120.754 120.200 0.100 0.000 2.058 163 E HA -0.168 4.182 4.350 0.001 0.000 0.194 163 E C 1.680 178.407 176.600 0.212 0.000 0.997 163 E CA 1.767 58.251 56.400 0.140 0.000 0.801 163 E CB -0.453 29.308 29.700 0.102 0.000 0.746 163 E HN 0.640 nan 8.360 nan 0.000 0.450 164 I N -0.254 120.452 120.570 0.227 0.000 2.252 164 I HA -0.240 3.931 4.170 0.001 0.000 0.245 164 I C 2.181 178.488 176.117 0.317 0.000 1.102 164 I CA 1.287 62.767 61.300 0.300 0.000 1.385 164 I CB -0.441 37.792 38.000 0.387 0.000 1.064 164 I HN 0.194 nan 8.210 nan 0.000 0.414 165 Y N 1.863 122.185 120.300 0.037 0.000 2.165 165 Y HA -0.325 4.226 4.550 0.001 0.000 0.286 165 Y C 2.606 178.630 175.900 0.207 0.000 1.155 165 Y CA 2.051 60.056 58.100 -0.159 0.000 1.164 165 Y CB -0.084 38.333 38.460 -0.071 0.000 0.978 165 Y HN -0.004 nan 8.280 nan 0.000 0.513 166 K N -0.568 120.083 120.400 0.419 0.000 2.166 166 K HA 0.002 4.323 4.320 0.001 0.000 0.201 166 K C 0.998 177.840 176.600 0.404 0.000 1.052 166 K CA 1.402 57.916 56.287 0.379 0.000 0.969 166 K CB -0.038 32.665 32.500 0.338 0.000 0.761 166 K HN 0.430 nan 8.250 nan 0.000 0.459 167 N N -0.594 118.334 118.700 0.380 0.000 2.184 167 N HA 0.163 4.904 4.740 0.001 0.000 0.206 167 N C -0.333 175.332 175.510 0.259 0.000 1.151 167 N CA 0.061 53.357 53.050 0.409 0.000 0.878 167 N CB 1.589 40.270 38.487 0.325 0.000 1.014 167 N HN 0.291 nan 8.380 nan 0.000 0.512 168 G N 1.140 110.046 108.800 0.176 0.000 2.566 168 G HA2 -0.155 3.805 3.960 0.001 0.000 0.599 168 G HA3 -0.155 3.805 3.960 0.001 0.000 0.599 168 G C -2.976 172.007 174.900 0.139 0.000 1.292 168 G CA -1.275 43.786 45.100 -0.065 0.000 0.922 168 G HN -0.157 nan 8.290 nan 0.000 0.514 169 P HA 0.373 nan 4.420 nan 0.000 0.266 169 P C 0.448 177.827 177.300 0.132 0.000 1.193 169 P CA 0.470 63.666 63.100 0.159 0.000 0.770 169 P CB 0.908 32.686 31.700 0.130 0.000 0.836 170 V N -0.814 119.159 119.914 0.098 0.000 3.126 170 V HA 0.599 4.719 4.120 0.001 0.000 0.314 170 V C -0.384 175.755 176.094 0.074 0.000 1.138 170 V CA -1.033 61.291 62.300 0.041 0.000 1.034 170 V CB 1.916 33.699 31.823 -0.067 0.000 1.075 170 V HN 0.448 nan 8.190 nan 0.000 0.442 171 E N 0.029 120.289 120.200 0.101 0.000 2.214 171 E HA 0.718 5.069 4.350 0.001 0.000 0.274 171 E C -0.175 176.433 176.600 0.013 0.000 0.977 171 E CA -0.087 56.395 56.400 0.137 0.000 0.827 171 E CB 1.757 31.685 29.700 0.380 0.000 1.130 171 E HN 1.219 nan 8.360 nan 0.000 0.394 172 G N 0.994 109.797 108.800 0.004 0.000 2.788 172 G HA2 0.759 4.720 3.960 0.001 0.000 0.293 172 G HA3 0.759 4.720 3.960 0.001 0.000 0.293 172 G C -1.654 173.265 174.900 0.032 0.000 1.392 172 G CA -0.266 44.822 45.100 -0.020 0.000 0.810 172 G HN 0.677 nan 8.290 nan 0.000 0.508 173 A N -1.051 121.809 122.820 0.066 0.000 2.594 173 A HA 0.919 5.239 4.320 0.001 0.000 0.295 173 A C -1.284 176.423 177.584 0.206 0.000 1.071 173 A CA -0.544 51.549 52.037 0.093 0.000 0.685 173 A CB 1.408 20.424 19.000 0.027 0.000 1.285 173 A HN 2.132 nan 8.150 nan 0.000 0.405 174 F N -0.904 119.005 119.950 -0.068 0.000 2.711 174 F HA 0.797 5.326 4.527 0.004 0.000 0.313 174 F C -0.485 175.240 175.800 -0.125 0.000 1.141 174 F CA -0.956 57.004 58.000 -0.066 0.000 0.941 174 F CB 1.088 40.066 39.000 -0.038 0.000 1.349 174 F HN 0.326 nan 8.300 nan 0.000 0.464 175 S N 1.606 117.203 115.700 -0.171 0.000 2.439 175 S HA 0.531 5.002 4.470 0.001 0.000 0.282 175 S C -0.447 173.795 174.600 -0.597 0.000 1.170 175 S CA -0.610 57.338 58.200 -0.421 0.000 1.054 175 S CB 0.823 63.832 63.200 -0.317 0.000 0.956 175 S HN 0.537 nan 8.310 nan 0.000 0.490 176 V N 5.157 124.595 119.914 -0.793 0.000 2.498 176 V HA 0.309 4.429 4.120 0.001 0.000 0.279 176 V C -0.680 175.104 176.094 -0.517 0.000 1.048 176 V CA -0.220 61.694 62.300 -0.642 0.000 0.967 176 V CB 0.058 31.525 31.823 -0.593 0.000 0.988 176 V HN 0.741 nan 8.190 nan 0.000 0.473 177 Y N 1.704 121.952 120.300 -0.087 0.000 2.549 177 Y HA 0.265 4.815 4.550 0.000 0.000 0.339 177 Y C 1.594 177.584 175.900 0.151 0.000 1.053 177 Y CA -0.142 57.938 58.100 -0.033 0.000 1.105 177 Y CB 2.000 40.285 38.460 -0.292 0.000 1.258 177 Y HN 0.682 nan 8.280 nan 0.000 0.478 178 S N -0.497 115.388 115.700 0.309 0.000 2.402 178 S HA -0.253 4.218 4.470 0.001 0.000 0.233 178 S C 1.216 175.999 174.600 0.305 0.000 1.030 178 S CA 1.897 60.244 58.200 0.246 0.000 1.003 178 S CB -0.430 62.890 63.200 0.200 0.000 0.813 178 S HN 0.866 nan 8.310 nan 0.000 0.477 179 D N 0.016 120.670 120.400 0.425 0.000 2.363 179 D HA -0.056 4.585 4.640 0.001 0.000 0.226 179 D C 1.324 177.948 176.300 0.540 0.000 1.020 179 D CA 0.118 54.374 54.000 0.428 0.000 0.892 179 D CB -0.640 40.416 40.800 0.427 0.000 0.900 179 D HN 0.577 nan 8.370 nan 0.000 0.531 180 F N 1.131 121.311 119.950 0.383 0.000 2.387 180 F HA 0.187 4.714 4.527 -0.000 0.000 0.294 180 F C 1.943 177.906 175.800 0.272 0.000 1.093 180 F CA 0.162 58.274 58.000 0.187 0.000 1.420 180 F CB -0.022 38.867 39.000 -0.186 0.000 1.086 180 F HN -0.181 nan 8.300 nan 0.000 0.531 181 L N 0.007 121.372 121.223 0.236 0.000 2.129 181 L HA -0.221 4.119 4.340 0.001 0.000 0.212 181 L C 1.498 178.518 176.870 0.251 0.000 1.087 181 L CA 0.792 55.730 54.840 0.162 0.000 0.757 181 L CB -0.768 41.205 42.059 -0.144 0.000 0.896 181 L HN 0.188 nan 8.230 nan 0.000 0.434 182 L N -1.434 119.873 121.223 0.141 0.000 2.653 182 L HA 0.103 4.444 4.340 0.001 0.000 0.231 182 L C 0.395 177.230 176.870 -0.059 0.000 1.153 182 L CA -0.058 54.822 54.840 0.067 0.000 0.933 182 L CB -1.165 40.938 42.059 0.074 0.000 1.175 182 L HN 0.070 nan 8.230 nan 0.000 0.473 183 Y N 0.100 120.243 120.300 -0.262 0.000 2.702 183 Y HA -0.046 4.505 4.550 0.001 0.000 0.336 183 Y C 1.286 176.885 175.900 -0.503 0.000 1.235 183 Y CA 0.888 58.765 58.100 -0.372 0.000 1.492 183 Y CB 0.538 38.629 38.460 -0.615 0.000 1.308 183 Y HN 0.002 nan 8.280 nan 0.000 0.589 184 K N 1.903 121.583 120.400 -1.200 0.000 2.585 184 K HA 0.244 4.565 4.320 0.001 0.000 0.198 184 K C -0.746 175.280 176.600 -0.958 0.000 1.403 184 K CA 0.814 56.584 56.287 -0.862 0.000 1.021 184 K CB 0.572 32.797 32.500 -0.459 0.000 1.558 184 K HN 0.681 nan 8.250 nan 0.000 0.524 185 S N -1.658 113.417 115.700 -1.041 0.000 2.672 185 S HA 0.744 5.215 4.470 0.001 0.000 0.271 185 S C 0.171 174.615 174.600 -0.259 0.000 1.171 185 S CA -0.478 57.416 58.200 -0.510 0.000 0.817 185 S CB 1.086 64.140 63.200 -0.245 0.000 1.150 185 S HN 0.611 nan 8.310 nan 0.000 0.478 186 G N -0.584 108.202 108.800 -0.024 0.000 2.741 186 G HA2 -0.029 3.932 3.960 0.001 0.000 0.222 186 G HA3 -0.029 3.932 3.960 0.001 0.000 0.222 186 G C -0.742 174.275 174.900 0.196 0.000 1.364 186 G CA -0.438 44.692 45.100 0.050 0.000 0.866 186 G HN 1.689 nan 8.290 nan 0.000 0.555 187 V N 1.245 121.247 119.914 0.148 0.000 2.385 187 V HA 0.420 4.541 4.120 0.001 0.000 0.269 187 V C 0.469 176.739 176.094 0.293 0.000 1.043 187 V CA -0.160 62.254 62.300 0.191 0.000 0.906 187 V CB 0.806 32.713 31.823 0.140 0.000 0.995 187 V HN 0.833 nan 8.190 nan 0.000 0.467 188 Y N 5.136 125.632 120.300 0.327 0.000 2.497 188 Y HA 0.345 4.895 4.550 0.001 0.000 0.334 188 Y C 0.256 176.317 175.900 0.268 0.000 1.199 188 Y CA 0.392 58.712 58.100 0.367 0.000 1.425 188 Y CB 0.517 39.225 38.460 0.413 0.000 1.291 188 Y HN 0.651 nan 8.280 nan 0.000 0.562 189 Q N 4.074 123.434 119.800 -0.734 0.000 2.268 189 Q HA 0.135 4.476 4.340 0.001 0.000 0.266 189 Q C -1.825 173.845 176.000 -0.550 0.000 1.006 189 Q CA -0.984 54.494 55.803 -0.541 0.000 0.824 189 Q CB 0.987 29.551 28.738 -0.291 0.000 1.306 189 Q HN 0.825 nan 8.270 nan 0.000 0.424 190 H N 2.492 121.454 119.070 -0.180 0.000 2.899 190 H HA 0.229 4.785 4.556 0.001 0.000 0.303 190 H C 0.382 175.682 175.328 -0.046 0.000 1.042 190 H CA 0.521 56.531 56.048 -0.063 0.000 1.479 190 H CB 0.754 30.512 29.762 -0.007 0.000 1.493 190 H HN 0.399 nan 8.280 nan 0.000 0.534 191 V N 1.326 120.992 119.914 -0.414 0.000 3.562 191 V HA 0.366 4.487 4.120 0.001 0.000 0.270 191 V C 0.391 176.234 176.094 -0.419 0.000 1.418 191 V CA 0.480 62.558 62.300 -0.369 0.000 1.033 191 V CB 0.095 31.831 31.823 -0.145 0.000 0.820 191 V HN 0.634 nan 8.190 nan 0.000 0.441 192 S N -1.127 114.333 115.700 -0.401 0.000 2.597 192 S HA 0.664 5.134 4.470 0.001 0.000 0.274 192 S C -0.517 174.214 174.600 0.219 0.000 1.132 192 S CA 0.581 58.711 58.200 -0.116 0.000 0.835 192 S CB 1.055 64.244 63.200 -0.018 0.000 1.092 192 S HN 2.337 nan 8.310 nan 0.000 0.457 193 G N 2.343 111.295 108.800 0.254 0.000 2.640 193 G HA2 0.178 4.139 3.960 0.001 0.000 0.686 193 G HA3 0.178 4.139 3.960 0.001 0.000 0.686 193 G C -0.855 174.279 174.900 0.389 0.000 1.229 193 G CA -0.172 45.122 45.100 0.323 0.000 0.796 193 G HN 1.096 nan 8.290 nan 0.000 0.654 194 E N 1.169 121.537 120.200 0.281 0.000 2.392 194 E HA 0.528 4.879 4.350 0.001 0.000 0.256 194 E C 0.457 177.220 176.600 0.273 0.000 1.145 194 E CA -0.829 55.725 56.400 0.257 0.000 0.929 194 E CB 1.630 31.416 29.700 0.144 0.000 0.998 194 E HN 0.781 nan 8.360 nan 0.000 0.442 195 I N 2.166 122.824 120.570 0.146 0.000 2.441 195 I HA -0.031 4.139 4.170 0.001 0.000 0.287 195 I C 0.767 176.786 176.117 -0.163 0.000 1.049 195 I CA -0.573 60.593 61.300 -0.222 0.000 1.381 195 I CB 0.690 38.482 38.000 -0.347 0.000 1.409 195 I HN 0.700 nan 8.210 nan 0.000 0.523 196 M N 5.947 125.413 119.600 -0.224 0.000 2.486 196 M HA 0.334 4.814 4.480 0.001 0.000 0.264 196 M C 0.833 177.034 176.300 -0.166 0.000 1.125 196 M CA 0.572 55.788 55.300 -0.140 0.000 1.144 196 M CB -0.455 32.078 32.600 -0.113 0.000 1.353 196 M HN 0.797 nan 8.290 nan 0.000 0.466 197 G N -0.496 108.149 108.800 -0.258 0.000 2.361 197 G HA2 0.227 4.187 3.960 0.001 0.000 0.331 197 G HA3 0.227 4.187 3.960 0.001 0.000 0.331 197 G C -0.679 174.052 174.900 -0.280 0.000 1.324 197 G CA -0.734 44.237 45.100 -0.215 0.000 0.984 197 G HN 0.405 nan 8.290 nan 0.000 0.586 198 G N -1.162 107.517 108.800 -0.202 0.000 2.467 198 G HA2 0.576 4.537 3.960 0.001 0.000 0.257 198 G HA3 0.576 4.537 3.960 0.001 0.000 0.257 198 G C -0.629 174.160 174.900 -0.185 0.000 1.227 198 G CA 0.155 45.121 45.100 -0.223 0.000 0.835 198 G HN 1.260 nan 8.290 nan 0.000 0.556 199 H N 0.261 119.051 119.070 -0.468 0.000 3.018 199 H HA 0.573 5.130 4.556 0.002 0.000 0.334 199 H C -0.082 175.095 175.328 -0.252 0.000 0.983 199 H CA -0.184 55.615 56.048 -0.414 0.000 1.363 199 H CB 1.115 30.474 29.762 -0.673 0.000 1.668 199 H HN 0.710 nan 8.280 nan 0.000 0.513 200 A N 4.450 127.016 122.820 -0.422 0.000 2.401 200 A HA 0.568 4.889 4.320 0.001 0.000 0.259 200 A C -0.424 176.924 177.584 -0.393 0.000 1.103 200 A CA 0.073 51.958 52.037 -0.253 0.000 0.789 200 A CB -0.411 18.547 19.000 -0.069 0.000 1.035 200 A HN 0.643 nan 8.150 nan 0.000 0.491 201 I N -1.068 119.417 120.570 -0.142 0.000 3.467 201 I HA 0.700 4.871 4.170 0.001 0.000 0.314 201 I C -0.255 175.837 176.117 -0.041 0.000 1.177 201 I CA -1.158 60.081 61.300 -0.101 0.000 0.943 201 I CB 1.496 39.524 38.000 0.046 0.000 1.338 201 I HN 0.615 nan 8.210 nan 0.000 0.482 202 R N 1.358 121.832 120.500 -0.043 0.000 2.409 202 R HA 0.731 5.072 4.340 0.001 0.000 0.313 202 R C -1.747 174.548 176.300 -0.008 0.000 0.953 202 R CA -0.508 55.585 56.100 -0.012 0.000 0.849 202 R CB 0.981 31.273 30.300 -0.012 0.000 1.171 202 R HN 0.763 nan 8.270 nan 0.000 0.458 203 I N 7.354 127.923 120.570 -0.001 0.000 2.315 203 I HA 0.149 4.319 4.170 0.001 0.000 0.291 203 I C 0.874 177.082 176.117 0.152 0.000 1.006 203 I CA -0.463 60.853 61.300 0.026 0.000 1.265 203 I CB 1.516 39.446 38.000 -0.117 0.000 1.387 203 I HN 0.652 nan 8.210 nan 0.000 0.475 204 L N 3.719 125.084 121.223 0.237 0.000 2.959 204 L HA 0.801 5.142 4.340 0.001 0.000 0.259 204 L C 0.399 177.525 176.870 0.427 0.000 1.185 204 L CA -0.314 54.717 54.840 0.319 0.000 0.998 204 L CB 0.275 42.500 42.059 0.277 0.000 1.337 204 L HN 0.681 nan 8.230 nan 0.000 0.555 205 G N -0.366 108.735 108.800 0.503 0.000 2.327 205 G HA2 0.364 4.325 3.960 0.001 0.000 0.291 205 G HA3 0.364 4.325 3.960 0.001 0.000 0.291 205 G C -2.517 172.792 174.900 0.682 0.000 1.290 205 G CA -0.211 45.219 45.100 0.550 0.000 0.857 205 G HN 0.419 nan 8.290 nan 0.000 0.520 206 W N -1.431 120.050 121.300 0.301 0.000 2.959 206 W HA 0.896 5.557 4.660 0.001 0.000 0.358 206 W C 0.093 176.440 176.519 -0.287 0.000 1.228 206 W CA -0.673 56.664 57.345 -0.012 0.000 1.183 206 W CB 0.970 30.343 29.460 -0.146 0.000 1.467 206 W HN 1.857 nan 8.180 nan 0.000 0.578 207 G N -0.468 107.973 108.800 -0.599 0.000 2.427 207 G HA2 0.555 4.516 3.960 0.001 0.000 0.306 207 G HA3 0.555 4.516 3.960 0.001 0.000 0.306 207 G C -2.457 171.987 174.900 -0.761 0.000 1.280 207 G CA -0.511 44.202 45.100 -0.645 0.000 0.837 207 G HN 1.080 nan 8.290 nan 0.000 0.482 208 V N 0.165 119.905 119.914 -0.290 0.000 2.686 208 V HA 0.685 4.806 4.120 0.001 0.000 0.306 208 V C -0.795 175.410 176.094 0.185 0.000 1.065 208 V CA -0.582 61.691 62.300 -0.046 0.000 0.894 208 V CB 1.811 33.618 31.823 -0.027 0.000 1.004 208 V HN 0.830 nan 8.190 nan 0.000 0.424 209 E N 3.580 123.943 120.200 0.271 0.000 2.267 209 E HA 0.454 4.805 4.350 0.001 0.000 0.248 209 E C -0.538 176.131 176.600 0.115 0.000 0.899 209 E CA -0.506 56.021 56.400 0.212 0.000 0.764 209 E CB 0.509 30.345 29.700 0.226 0.000 1.227 209 E HN 0.744 nan 8.360 nan 0.000 0.421 210 N N 3.311 122.055 118.700 0.073 0.000 2.746 210 N HA -0.211 4.530 4.740 0.001 0.000 0.250 210 N C 0.547 176.080 175.510 0.037 0.000 1.055 210 N CA 1.346 54.422 53.050 0.044 0.000 0.699 210 N CB -1.220 37.288 38.487 0.036 0.000 0.919 210 N HN 0.921 nan 8.380 nan 0.000 0.548 211 G N -2.338 106.483 108.800 0.034 0.000 2.257 211 G HA2 -0.357 3.604 3.960 0.001 0.000 0.267 211 G HA3 -0.357 3.604 3.960 0.001 0.000 0.267 211 G C 0.274 175.185 174.900 0.018 0.000 0.984 211 G CA 0.825 45.935 45.100 0.018 0.000 0.626 211 G HN 0.580 nan 8.290 nan 0.000 0.540 212 T N 4.433 119.014 114.554 0.046 0.000 2.727 212 T HA 0.527 4.878 4.350 0.001 0.000 0.298 212 T C -2.000 172.746 174.700 0.077 0.000 0.942 212 T CA -0.625 61.507 62.100 0.054 0.000 0.997 212 T CB 2.298 71.211 68.868 0.074 0.000 0.917 212 T HN 0.281 nan 8.240 nan 0.000 0.487 213 P HA 0.286 nan 4.420 nan 0.000 0.275 213 P C -1.291 175.972 177.300 -0.062 0.000 1.228 213 P CA -0.344 62.690 63.100 -0.111 0.000 0.786 213 P CB 0.608 32.202 31.700 -0.176 0.000 0.927 214 Y N -0.877 119.360 120.300 -0.105 0.000 2.689 214 Y HA 0.708 5.259 4.550 0.001 0.000 0.333 214 Y C -1.776 174.073 175.900 -0.086 0.000 1.190 214 Y CA -1.647 56.408 58.100 -0.076 0.000 1.063 214 Y CB 0.704 39.204 38.460 0.067 0.000 1.294 214 Y HN 0.290 nan 8.280 nan 0.000 0.466 215 W N 2.068 123.625 121.300 0.430 0.000 2.573 215 W HA 0.613 5.274 4.660 0.001 0.000 0.326 215 W C -1.128 175.613 176.519 0.370 0.000 1.049 215 W CA -0.952 56.586 57.345 0.323 0.000 1.220 215 W CB 2.037 31.591 29.460 0.157 0.000 1.373 215 W HN 0.522 nan 8.180 nan 0.000 0.507 216 L N 5.020 126.605 121.223 0.602 0.000 2.261 216 L HA 0.553 4.894 4.340 0.001 0.000 0.289 216 L C -0.650 176.324 176.870 0.172 0.000 1.059 216 L CA -0.348 54.709 54.840 0.362 0.000 0.816 216 L CB 0.108 42.373 42.059 0.343 0.000 1.191 216 L HN 0.196 nan 8.230 nan 0.000 0.431 217 V N 3.942 123.792 119.914 -0.106 0.000 2.715 217 V HA 0.799 4.920 4.120 0.001 0.000 0.310 217 V C 0.527 176.522 176.094 -0.165 0.000 1.054 217 V CA -0.514 61.583 62.300 -0.338 0.000 0.928 217 V CB 1.626 32.782 31.823 -1.112 0.000 1.007 217 V HN 0.854 nan 8.190 nan 0.000 0.437 218 G N 1.453 110.202 108.800 -0.086 0.000 2.417 218 G HA2 0.484 4.445 3.960 0.001 0.000 0.320 218 G HA3 0.484 4.445 3.960 0.001 0.000 0.320 218 G C -0.709 174.128 174.900 -0.106 0.000 1.204 218 G CA -0.379 44.621 45.100 -0.166 0.000 0.923 218 G HN 0.532 nan 8.290 nan 0.000 0.466 219 N N 0.096 118.756 118.700 -0.068 0.000 2.476 219 N HA 0.399 5.140 4.740 0.001 0.000 0.276 219 N C 0.812 176.154 175.510 -0.280 0.000 1.204 219 N CA -0.581 52.382 53.050 -0.145 0.000 0.974 219 N CB 1.700 40.044 38.487 -0.237 0.000 1.204 219 N HN 0.350 nan 8.380 nan 0.000 0.543 220 S N -0.054 115.388 115.700 -0.430 0.000 2.525 220 S HA 0.280 4.751 4.470 0.001 0.000 0.242 220 S C -0.531 173.889 174.600 -0.300 0.000 1.164 220 S CA -0.670 57.297 58.200 -0.389 0.000 1.154 220 S CB -0.506 62.396 63.200 -0.497 0.000 0.875 220 S HN 0.523 nan 8.310 nan 0.000 0.482 221 W N 2.292 123.296 121.300 -0.493 0.000 2.570 221 W HA 0.523 5.185 4.660 0.003 0.000 0.410 221 W C 0.619 177.040 176.519 -0.164 0.000 0.889 221 W CA -1.575 55.324 57.345 -0.744 0.000 2.386 221 W CB -1.406 27.484 29.460 -0.949 0.000 1.228 221 W HN 0.420 nan 8.180 nan 0.000 0.692 222 N N -0.256 118.508 118.700 0.106 0.000 6.584 222 N HA -0.223 4.518 4.740 0.001 0.000 0.411 222 N C 1.104 176.737 175.510 0.205 0.000 0.981 222 N CA 1.792 54.935 53.050 0.156 0.000 1.762 222 N CB -0.598 38.015 38.487 0.210 0.000 0.760 222 N HN 0.113 nan 8.380 nan 0.000 0.447 223 T N -2.445 112.215 114.554 0.178 0.000 3.067 223 T HA -0.007 4.344 4.350 0.001 0.000 0.257 223 T C 0.975 175.798 174.700 0.206 0.000 1.105 223 T CA 1.391 63.605 62.100 0.188 0.000 1.104 223 T CB -0.186 68.772 68.868 0.151 0.000 0.925 223 T HN 0.575 nan 8.240 nan 0.000 0.498 224 D N -0.832 119.695 120.400 0.211 0.000 2.340 224 D HA 0.046 4.687 4.640 0.001 0.000 0.220 224 D C 0.142 176.576 176.300 0.224 0.000 1.039 224 D CA -0.583 53.523 54.000 0.177 0.000 0.866 224 D CB -0.448 40.435 40.800 0.139 0.000 0.913 224 D HN 0.648 nan 8.370 nan 0.000 0.523 225 W N 1.499 122.893 121.300 0.157 0.000 2.512 225 W HA 0.477 5.138 4.660 0.001 0.000 0.335 225 W C 1.040 177.678 176.519 0.197 0.000 1.088 225 W CA 0.760 58.221 57.345 0.193 0.000 1.236 225 W CB 1.242 30.881 29.460 0.298 0.000 1.307 225 W HN 0.228 nan 8.180 nan 0.000 0.567 226 G N 3.479 111.573 108.800 -1.177 0.000 2.574 226 G HA2 -0.374 3.587 3.960 0.001 0.000 0.282 226 G HA3 -0.374 3.587 3.960 0.001 0.000 0.282 226 G C -0.412 174.356 174.900 -0.221 0.000 1.257 226 G CA 0.600 45.132 45.100 -0.946 0.000 0.956 226 G HN 0.752 nan 8.290 nan 0.000 0.560 227 D N 1.899 122.344 120.400 0.077 0.000 2.522 227 D HA 0.343 4.984 4.640 0.001 0.000 0.218 227 D C 0.970 177.436 176.300 0.276 0.000 1.149 227 D CA 0.279 54.364 54.000 0.142 0.000 0.981 227 D CB -1.700 39.220 40.800 0.200 0.000 1.041 227 D HN 0.594 nan 8.370 nan 0.000 0.518 228 N N 1.982 120.813 118.700 0.218 0.000 2.747 228 N HA -0.245 4.496 4.740 0.001 0.000 0.249 228 N C 0.921 176.659 175.510 0.380 0.000 1.107 228 N CA 0.411 53.633 53.050 0.287 0.000 0.707 228 N CB -0.839 37.824 38.487 0.293 0.000 1.054 228 N HN 0.599 nan 8.380 nan 0.000 0.555 229 G N -2.082 106.930 108.800 0.353 0.000 2.213 229 G HA2 -0.306 3.655 3.960 0.001 0.000 0.236 229 G HA3 -0.306 3.655 3.960 0.001 0.000 0.236 229 G C 0.067 175.101 174.900 0.223 0.000 0.991 229 G CA 0.301 45.568 45.100 0.278 0.000 0.629 229 G HN 0.324 nan 8.290 nan 0.000 0.517 230 F N 0.507 120.660 119.950 0.337 0.000 2.457 230 F HA 0.858 5.386 4.527 0.002 0.000 0.330 230 F C 0.404 176.459 175.800 0.425 0.000 1.069 230 F CA -0.905 57.279 58.000 0.306 0.000 1.009 230 F CB 1.226 40.315 39.000 0.148 0.000 1.276 230 F HN 0.263 nan 8.300 nan 0.000 0.492 231 F N -1.441 118.701 119.950 0.320 0.000 2.686 231 F HA 0.760 5.289 4.527 0.003 0.000 0.311 231 F C -1.873 173.941 175.800 0.022 0.000 1.128 231 F CA -1.578 56.413 58.000 -0.014 0.000 0.946 231 F CB 1.537 40.242 39.000 -0.492 0.000 1.336 231 F HN 0.265 nan 8.300 nan 0.000 0.457 232 K N 2.332 122.787 120.400 0.091 0.000 2.270 232 K HA 0.744 5.065 4.320 0.001 0.000 0.255 232 K C -1.605 175.158 176.600 0.271 0.000 0.936 232 K CA -0.768 55.533 56.287 0.023 0.000 0.809 232 K CB 2.823 35.113 32.500 -0.350 0.000 1.131 232 K HN 0.802 nan 8.250 nan 0.000 0.427 233 I N 2.953 123.732 120.570 0.348 0.000 2.730 233 I HA 0.257 4.428 4.170 0.001 0.000 0.298 233 I C -1.023 175.325 176.117 0.386 0.000 1.089 233 I CA -1.477 60.097 61.300 0.457 0.000 1.041 233 I CB 1.458 39.756 38.000 0.497 0.000 1.235 233 I HN 0.530 nan 8.210 nan 0.000 0.423 234 L N 6.902 128.272 121.223 0.244 0.000 2.615 234 L HA 0.059 4.400 4.340 0.001 0.000 0.284 234 L C -0.031 176.925 176.870 0.143 0.000 1.237 234 L CA 1.074 55.967 54.840 0.088 0.000 0.905 234 L CB 0.010 41.949 42.059 -0.200 0.000 1.149 234 L HN 0.685 nan 8.230 nan 0.000 0.499 235 R N 3.664 124.131 120.500 -0.055 0.000 2.664 235 R HA 0.654 4.995 4.340 0.001 0.000 0.286 235 R C 0.619 176.824 176.300 -0.158 0.000 0.967 235 R CA 0.074 55.998 56.100 -0.294 0.000 0.933 235 R CB 1.305 30.971 30.300 -1.057 0.000 1.146 235 R HN 0.882 nan 8.270 nan 0.000 0.468 236 G N 1.731 110.505 108.800 -0.042 0.000 2.175 236 G HA2 -0.244 3.717 3.960 0.001 0.000 0.244 236 G HA3 -0.244 3.717 3.960 0.001 0.000 0.244 236 G C 0.195 175.130 174.900 0.059 0.000 0.982 236 G CA 0.379 45.470 45.100 -0.016 0.000 0.641 236 G HN 0.606 nan 8.290 nan 0.000 0.527 237 Q N -0.479 119.398 119.800 0.130 0.000 2.057 237 Q HA 0.285 4.626 4.340 0.001 0.000 0.216 237 Q C 0.468 176.587 176.000 0.197 0.000 0.788 237 Q CA 0.117 56.006 55.803 0.144 0.000 1.053 237 Q CB 0.881 29.703 28.738 0.140 0.000 1.210 237 Q HN 0.296 nan 8.270 nan 0.000 0.455 238 D N 1.455 121.989 120.400 0.224 0.000 2.737 238 D HA -0.257 4.384 4.640 0.001 0.000 0.233 238 D C -0.434 176.015 176.300 0.247 0.000 1.155 238 D CA 0.655 54.787 54.000 0.220 0.000 0.667 238 D CB -1.014 39.875 40.800 0.148 0.000 1.060 238 D HN 0.488 nan 8.370 nan 0.000 0.427 239 H N 0.186 119.382 119.070 0.208 0.000 3.217 239 H HA 0.084 4.641 4.556 0.002 0.000 0.272 239 H C 0.993 176.488 175.328 0.278 0.000 0.929 239 H CA 1.227 57.409 56.048 0.224 0.000 1.425 239 H CB -0.102 29.796 29.762 0.226 0.000 1.505 239 H HN 0.461 nan 8.280 nan 0.000 0.542 240 C N 3.448 122.695 119.300 -0.090 0.000 4.365 240 C HA -0.196 4.265 4.460 0.001 0.000 0.299 240 C C 1.685 176.790 174.990 0.192 0.000 1.409 240 C CA 0.951 60.015 59.018 0.077 0.000 2.007 240 C CB -2.478 25.338 27.740 0.126 0.000 1.264 240 C HN 1.241 nan 8.230 nan 0.000 0.777 241 G N -0.738 108.159 108.800 0.161 0.000 2.155 241 G HA2 -0.337 3.624 3.960 0.001 0.000 0.257 241 G HA3 -0.337 3.624 3.960 0.001 0.000 0.257 241 G C 0.559 175.556 174.900 0.162 0.000 0.983 241 G CA 0.524 45.713 45.100 0.148 0.000 0.676 241 G HN 1.015 nan 8.290 nan 0.000 0.528 242 I N 0.430 121.121 120.570 0.201 0.000 2.399 242 I HA -0.021 4.150 4.170 0.001 0.000 0.254 242 I C 2.005 178.123 176.117 0.001 0.000 1.146 242 I CA 2.477 63.852 61.300 0.125 0.000 1.412 242 I CB 0.015 38.110 38.000 0.158 0.000 1.076 242 I HN 0.423 nan 8.210 nan 0.000 0.432 243 E N -1.292 118.951 120.200 0.073 0.000 2.481 243 E HA 0.046 4.397 4.350 0.001 0.000 0.198 243 E C 1.893 178.504 176.600 0.019 0.000 1.027 243 E CA 0.590 57.005 56.400 0.024 0.000 0.900 243 E CB 0.114 29.904 29.700 0.150 0.000 0.993 243 E HN 0.532 nan 8.360 nan 0.000 0.482 244 S N 0.129 115.851 115.700 0.037 0.000 2.558 244 S HA 0.003 4.473 4.470 0.001 0.000 0.217 244 S C 0.993 175.601 174.600 0.013 0.000 0.975 244 S CA 0.058 58.276 58.200 0.031 0.000 0.912 244 S CB 0.226 63.454 63.200 0.047 0.000 0.776 244 S HN 0.175 nan 8.310 nan 0.000 0.526 245 E N 1.044 121.244 120.200 0.000 0.000 4.139 245 E HA 0.261 4.612 4.350 0.001 0.000 0.227 245 E C -1.149 175.431 176.600 -0.033 0.000 1.187 245 E CA -0.457 55.941 56.400 -0.003 0.000 1.324 245 E CB 0.252 29.965 29.700 0.022 0.000 1.207 245 E HN 0.290 nan 8.360 nan 0.000 0.422 246 I N 2.995 123.526 120.570 -0.064 0.000 2.352 246 I HA 0.194 4.365 4.170 0.001 0.000 0.290 246 I C 0.392 176.424 176.117 -0.142 0.000 1.036 246 I CA -0.609 60.625 61.300 -0.109 0.000 1.336 246 I CB 0.549 38.474 38.000 -0.126 0.000 1.407 246 I HN 0.123 nan 8.210 nan 0.000 0.497 247 V N 3.382 123.156 119.914 -0.233 0.000 2.823 247 V HA 1.075 5.196 4.120 0.001 0.000 0.312 247 V C -0.284 175.232 176.094 -0.964 0.000 1.072 247 V CA -0.501 61.518 62.300 -0.468 0.000 0.937 247 V CB 1.600 33.195 31.823 -0.379 0.000 1.013 247 V HN 0.937 nan 8.190 nan 0.000 0.430 248 A N 1.807 123.773 122.820 -1.423 0.000 2.806 248 A HA 1.089 5.410 4.320 0.001 0.000 0.310 248 A C -0.031 176.446 177.584 -1.845 0.000 1.169 248 A CA -0.256 50.556 52.037 -2.042 0.000 0.621 248 A CB 0.912 19.375 19.000 -0.895 0.000 1.412 248 A HN 2.648 nan 8.150 nan 0.000 0.576 249 G N -1.491 106.653 108.800 -1.093 0.000 2.328 249 G HA2 0.577 4.538 3.960 0.001 0.000 0.295 249 G HA3 0.577 4.538 3.960 0.001 0.000 0.295 249 G C -1.667 173.357 174.900 0.207 0.000 1.413 249 G CA -0.593 44.253 45.100 -0.423 0.000 0.817 249 G HN 0.696 nan 8.290 nan 0.000 0.546 250 M N 1.457 121.215 119.600 0.265 0.000 2.456 250 M HA 0.464 4.945 4.480 0.001 0.000 0.324 250 M C -2.518 173.864 176.300 0.137 0.000 1.124 250 M CA -2.476 52.933 55.300 0.181 0.000 0.959 250 M CB 1.816 34.446 32.600 0.050 0.000 1.692 250 M HN 0.372 nan 8.290 nan 0.000 0.444 251 P HA 0.214 nan 4.420 nan 0.000 0.281 251 P C -0.657 176.638 177.300 -0.008 0.000 1.249 251 P CA -0.413 62.763 63.100 0.127 0.000 0.810 251 P CB 0.644 32.584 31.700 0.399 0.000 1.008 252 c N 3.143 121.699 118.600 -0.074 0.000 2.677 252 c HA 0.168 4.739 4.570 0.001 0.000 0.398 252 c C 1.501 175.608 174.090 0.028 0.000 1.378 252 c CA 0.987 57.291 56.329 -0.042 0.000 1.543 252 c CB -2.390 40.084 42.510 -0.060 0.000 2.356 252 c HN 0.957 nan 8.230 nan 0.000 0.609 253 T N 0.000 114.577 114.554 0.038 0.000 3.816 253 T HA 0.000 4.351 4.350 0.001 0.000 0.228 253 T CA 0.000 62.142 62.100 0.069 0.000 1.349 253 T CB 0.000 68.897 68.868 0.048 0.000 0.612 253 T HN 0.000 nan 8.240 nan 0.000 0.658