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 3izr_1_P DATA FIRST_RESID 1 DATA SEQUENCE MGAYKYVSEL WRRKQSDVMR FVQRVRCWEY RQQPAIVRLT RPTRPDKARR DATA SEQUENCE LGYKAKQGYV VYRVRVRRGG RKRPVPKGIV YGKPKHQGIT QLKFQRNKRS DATA SEQUENCE VAEERAGRKL GGLRVLNSYW VNEDSTYKYF EIILVDVAHS AIRNDPRINW DATA SEQUENCE LCKPVHKHRE LRGLTSAGKK YRGLRGKGHT HHKARPSRRA TWKR 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.361 176.300 0.101 0.000 1.140 1 M CA 0.000 55.346 55.300 0.077 0.000 0.988 1 M CB 0.000 32.652 32.600 0.086 0.000 1.302 2 G N -0.233 108.657 108.800 0.150 0.000 2.481 2 G HA2 0.410 4.370 3.960 0.000 0.000 0.251 2 G HA3 0.410 4.370 3.960 0.000 0.000 0.251 2 G C 0.891 175.824 174.900 0.054 0.000 1.492 2 G CA 0.479 45.643 45.100 0.107 0.000 1.060 2 G HN 0.769 nan 8.290 nan 0.000 0.553 3 A N -1.487 121.272 122.820 -0.102 0.000 1.978 3 A HA -0.046 4.274 4.320 0.000 0.000 0.220 3 A C 2.096 179.648 177.584 -0.053 0.000 1.170 3 A CA 1.803 53.760 52.037 -0.134 0.000 0.636 3 A CB -0.796 18.039 19.000 -0.274 0.000 0.810 3 A HN 0.629 nan 8.150 nan 0.000 0.448 4 Y N 0.053 120.390 120.300 0.061 0.000 2.315 4 Y HA -0.237 4.313 4.550 0.000 0.000 0.288 4 Y C 2.323 178.251 175.900 0.046 0.000 1.154 4 Y CA 1.603 59.730 58.100 0.046 0.000 1.229 4 Y CB -0.217 38.254 38.460 0.018 0.000 0.980 4 Y HN 0.301 nan 8.280 nan 0.000 0.540 5 K N -0.288 120.246 120.400 0.225 0.000 2.057 5 K HA -0.269 4.052 4.320 0.000 0.000 0.207 5 K C 1.968 178.652 176.600 0.140 0.000 1.049 5 K CA 1.601 57.978 56.287 0.151 0.000 0.931 5 K CB -0.479 32.100 32.500 0.132 0.000 0.714 5 K HN 0.343 nan 8.250 nan 0.000 0.440 6 Y N 0.914 121.247 120.300 0.056 0.000 2.145 6 Y HA -0.221 4.329 4.550 0.000 0.000 0.286 6 Y C 2.095 178.046 175.900 0.085 0.000 1.145 6 Y CA 1.453 59.585 58.100 0.054 0.000 1.148 6 Y CB -0.479 37.999 38.460 0.031 0.000 0.981 6 Y HN -0.076 nan 8.280 nan 0.000 0.507 7 V N -1.081 118.892 119.914 0.099 0.000 2.427 7 V HA -0.196 3.924 4.120 0.000 0.000 0.248 7 V C 2.475 178.628 176.094 0.098 0.000 1.051 7 V CA 2.227 64.585 62.300 0.097 0.000 1.048 7 V CB -0.676 31.248 31.823 0.168 0.000 0.666 7 V HN 0.556 nan 8.190 nan 0.000 0.456 8 S N -0.496 115.230 115.700 0.043 0.000 2.370 8 S HA -0.306 4.164 4.470 0.000 0.000 0.226 8 S C 2.052 176.668 174.600 0.027 0.000 1.033 8 S CA 2.310 60.528 58.200 0.029 0.000 1.011 8 S CB -0.483 62.726 63.200 0.015 0.000 0.852 8 S HN 0.824 nan 8.310 nan 0.000 0.457 9 E N 0.173 120.351 120.200 -0.037 0.000 2.072 9 E HA -0.073 4.277 4.350 0.000 0.000 0.191 9 E C 2.128 178.666 176.600 -0.104 0.000 0.985 9 E CA 1.041 57.390 56.400 -0.085 0.000 0.801 9 E CB -0.201 29.412 29.700 -0.144 0.000 0.750 9 E HN 0.552 nan 8.360 nan 0.000 0.452 10 L N -0.581 120.553 121.223 -0.148 0.000 2.079 10 L HA -0.181 4.159 4.340 0.000 0.000 0.210 10 L C 1.965 178.837 176.870 0.003 0.000 1.081 10 L CA 1.093 55.871 54.840 -0.102 0.000 0.752 10 L CB -0.371 41.635 42.059 -0.088 0.000 0.896 10 L HN 0.343 nan 8.230 nan 0.000 0.433 11 W N 0.245 121.493 121.300 -0.086 0.000 2.863 11 W HA 0.046 4.707 4.660 0.000 0.000 0.258 11 W C 2.485 178.960 176.519 -0.074 0.000 1.298 11 W CA -0.076 57.246 57.345 -0.038 0.000 1.451 11 W CB -0.066 29.392 29.460 -0.005 0.000 1.107 11 W HN -0.014 nan 8.180 nan 0.000 0.641 12 R N 0.361 120.902 120.500 0.068 0.000 2.168 12 R HA -0.201 4.139 4.340 0.000 0.000 0.242 12 R C 0.944 177.209 176.300 -0.058 0.000 1.123 12 R CA 1.296 57.380 56.100 -0.027 0.000 0.928 12 R CB -0.719 29.565 30.300 -0.027 0.000 0.873 12 R HN -0.145 nan 8.270 nan 0.000 0.434 13 R N 2.098 122.564 120.500 -0.057 0.000 4.496 13 R HA 0.047 4.387 4.340 0.000 0.000 0.211 13 R C 1.050 177.292 176.300 -0.097 0.000 1.738 13 R CA 0.101 56.162 56.100 -0.065 0.000 1.528 13 R CB 0.221 30.485 30.300 -0.059 0.000 1.414 13 R HN 0.316 nan 8.270 nan 0.000 0.812 14 K N 0.613 120.955 120.400 -0.097 0.000 2.103 14 K HA -0.159 4.161 4.320 0.000 0.000 0.207 14 K C 0.898 177.449 176.600 -0.082 0.000 1.048 14 K CA 1.240 57.453 56.287 -0.122 0.000 0.930 14 K CB 0.470 32.983 32.500 0.021 0.000 0.716 14 K HN 0.186 nan 8.250 nan 0.000 0.444 15 Q N 0.200 119.981 119.800 -0.032 0.000 2.432 15 Q HA 0.072 4.413 4.340 0.000 0.000 0.205 15 Q C 0.156 176.150 176.000 -0.010 0.000 0.945 15 Q CA 0.397 56.195 55.803 -0.009 0.000 0.924 15 Q CB 0.800 29.542 28.738 0.007 0.000 1.016 15 Q HN 0.162 nan 8.270 nan 0.000 0.503 16 S N 0.050 115.735 115.700 -0.024 0.000 2.634 16 S HA 0.370 4.840 4.470 0.000 0.000 0.296 16 S C -0.327 174.270 174.600 -0.005 0.000 1.104 16 S CA -0.823 57.372 58.200 -0.009 0.000 0.920 16 S CB 2.001 65.194 63.200 -0.012 0.000 1.111 16 S HN 0.121 nan 8.310 nan 0.000 0.493 17 D N 0.238 120.650 120.400 0.021 0.000 3.334 17 D HA -0.230 4.410 4.640 0.000 0.000 0.173 17 D C 1.412 177.758 176.300 0.077 0.000 1.168 17 D CA 1.675 55.703 54.000 0.047 0.000 0.991 17 D CB -0.931 39.894 40.800 0.042 0.000 0.522 17 D HN 0.312 nan 8.370 nan 0.000 0.532 18 V N -0.981 118.979 119.914 0.076 0.000 2.407 18 V HA -0.261 3.859 4.120 0.000 0.000 0.248 18 V C 2.254 178.310 176.094 -0.064 0.000 1.055 18 V CA 2.521 64.864 62.300 0.071 0.000 1.049 18 V CB -0.604 31.239 31.823 0.032 0.000 0.662 18 V HN 0.453 nan 8.190 nan 0.000 0.455 19 M N 0.768 120.306 119.600 -0.103 0.000 2.080 19 M HA -0.193 4.287 4.480 0.000 0.000 0.260 19 M C 2.296 178.489 176.300 -0.177 0.000 1.068 19 M CA 2.080 57.254 55.300 -0.209 0.000 1.109 19 M CB -0.557 31.885 32.600 -0.263 0.000 1.342 19 M HN 0.210 nan 8.290 nan 0.000 0.405 20 R N -0.750 119.702 120.500 -0.079 0.000 2.081 20 R HA -0.182 4.158 4.340 0.000 0.000 0.235 20 R C 2.179 178.514 176.300 0.060 0.000 1.131 20 R CA 1.897 57.985 56.100 -0.021 0.000 0.960 20 R CB -0.682 29.625 30.300 0.012 0.000 0.856 20 R HN 0.525 nan 8.270 nan 0.000 0.436 21 F N 1.059 120.978 119.950 -0.051 0.000 2.051 21 F HA -0.146 4.381 4.527 0.000 0.000 0.296 21 F C 1.812 177.572 175.800 -0.066 0.000 1.122 21 F CA 1.495 59.471 58.000 -0.040 0.000 1.201 21 F CB -1.006 37.975 39.000 -0.032 0.000 0.978 21 F HN -0.153 nan 8.300 nan 0.000 0.472 22 V N 0.897 120.557 119.914 -0.424 0.000 2.358 22 V HA -0.242 3.878 4.120 0.000 0.000 0.246 22 V C 2.540 178.471 176.094 -0.273 0.000 1.047 22 V CA 2.030 63.992 62.300 -0.564 0.000 1.035 22 V CB -0.718 30.757 31.823 -0.581 0.000 0.658 22 V HN 0.374 nan 8.190 nan 0.000 0.452 23 Q N -0.499 119.176 119.800 -0.209 0.000 2.187 23 Q HA -0.083 4.257 4.340 0.000 0.000 0.199 23 Q C 2.365 178.262 176.000 -0.173 0.000 0.957 23 Q CA 0.910 56.601 55.803 -0.187 0.000 0.857 23 Q CB -0.405 28.197 28.738 -0.228 0.000 0.929 23 Q HN 0.432 nan 8.270 nan 0.000 0.453 24 R N 0.665 121.122 120.500 -0.071 0.000 2.096 24 R HA -0.062 4.278 4.340 0.000 0.000 0.235 24 R C 2.063 178.405 176.300 0.069 0.000 1.127 24 R CA 1.010 57.121 56.100 0.019 0.000 0.968 24 R CB -0.792 29.566 30.300 0.097 0.000 0.861 24 R HN 0.068 nan 8.270 nan 0.000 0.440 25 V N 0.892 120.795 119.914 -0.018 0.000 2.343 25 V HA -0.221 3.899 4.120 0.000 0.000 0.247 25 V C 2.250 178.100 176.094 -0.407 0.000 1.051 25 V CA 2.147 64.270 62.300 -0.296 0.000 1.036 25 V CB -0.434 31.190 31.823 -0.332 0.000 0.654 25 V HN 0.350 nan 8.190 nan 0.000 0.451 26 R N -0.955 119.316 120.500 -0.381 0.000 2.189 26 R HA -0.120 4.220 4.340 0.000 0.000 0.223 26 R C 2.127 177.870 176.300 -0.928 0.000 1.092 26 R CA 1.439 57.194 56.100 -0.574 0.000 0.989 26 R CB -0.611 29.401 30.300 -0.479 0.000 0.876 26 R HN 0.486 nan 8.270 nan 0.000 0.457 27 C N -0.729 118.213 119.300 -0.598 0.000 2.449 27 C HA -0.033 4.427 4.460 0.000 0.000 0.283 27 C C 1.700 176.692 174.990 0.003 0.000 1.453 27 C CA -0.422 58.350 59.018 -0.410 0.000 1.779 27 C CB -1.133 26.518 27.740 -0.150 0.000 1.779 27 C HN 0.583 nan 8.230 nan 0.000 0.546 28 W N 1.803 122.980 121.300 -0.204 0.000 2.388 28 W HA -0.027 4.633 4.660 0.000 0.000 0.294 28 W C 2.200 178.675 176.519 -0.073 0.000 1.212 28 W CA 0.914 58.205 57.345 -0.091 0.000 1.271 28 W CB -1.061 28.358 29.460 -0.067 0.000 1.126 28 W HN 0.466 nan 8.180 nan 0.000 0.535 29 E N -0.677 119.591 120.200 0.113 0.000 2.031 29 E HA -0.246 4.104 4.350 0.000 0.000 0.193 29 E C 2.031 178.714 176.600 0.137 0.000 0.994 29 E CA 1.774 58.218 56.400 0.074 0.000 0.800 29 E CB -0.828 28.893 29.700 0.035 0.000 0.752 29 E HN 0.183 nan 8.360 nan 0.000 0.447 30 Y N 1.024 121.312 120.300 -0.019 0.000 2.207 30 Y HA -0.126 4.424 4.550 0.000 0.000 0.287 30 Y C 2.249 178.191 175.900 0.071 0.000 1.156 30 Y CA 0.854 58.905 58.100 -0.082 0.000 1.182 30 Y CB -0.738 37.454 38.460 -0.447 0.000 0.979 30 Y HN -0.001 nan 8.280 nan 0.000 0.521 31 R N -0.010 120.624 120.500 0.224 0.000 2.092 31 R HA -0.156 4.184 4.340 0.000 0.000 0.231 31 R C 2.213 178.562 176.300 0.082 0.000 1.119 31 R CA 1.310 57.519 56.100 0.182 0.000 0.970 31 R CB -0.312 30.110 30.300 0.204 0.000 0.864 31 R HN 0.482 nan 8.270 nan 0.000 0.440 32 Q N 0.405 120.259 119.800 0.091 0.000 2.079 32 Q HA -0.104 4.237 4.340 0.000 0.000 0.200 32 Q C 0.378 176.401 176.000 0.038 0.000 0.974 32 Q CA 1.047 56.886 55.803 0.060 0.000 0.840 32 Q CB 0.159 28.942 28.738 0.074 0.000 0.898 32 Q HN 0.399 nan 8.270 nan 0.000 0.430 33 Q N 0.878 120.712 119.800 0.057 0.000 2.299 33 Q HA 0.183 4.523 4.340 0.000 0.000 0.246 33 Q C -2.181 173.805 176.000 -0.022 0.000 0.935 33 Q CA -1.903 53.912 55.803 0.020 0.000 0.887 33 Q CB 0.566 29.325 28.738 0.035 0.000 1.223 33 Q HN 0.042 nan 8.270 nan 0.000 0.439 34 P HA -0.071 nan 4.420 nan 0.000 0.278 34 P C -0.508 176.724 177.300 -0.114 0.000 1.270 34 P CA 0.069 63.119 63.100 -0.083 0.000 0.800 34 P CB 0.434 32.090 31.700 -0.073 0.000 1.142 35 A N -0.315 122.438 122.820 -0.112 0.000 2.275 35 A HA 0.166 4.486 4.320 0.000 0.000 0.212 35 A C 0.859 178.359 177.584 -0.139 0.000 1.201 35 A CA 0.206 52.179 52.037 -0.107 0.000 0.843 35 A CB -0.825 18.131 19.000 -0.073 0.000 0.873 35 A HN 0.528 nan 8.150 nan 0.000 0.492 36 I N 0.117 120.569 120.570 -0.196 0.000 2.362 36 I HA 0.602 4.772 4.170 0.000 0.000 0.289 36 I C -1.822 174.010 176.117 -0.474 0.000 0.994 36 I CA -0.757 60.291 61.300 -0.421 0.000 1.158 36 I CB 1.836 39.751 38.000 -0.142 0.000 1.315 36 I HN -0.153 nan 8.210 nan 0.000 0.451 37 V N 7.535 126.991 119.914 -0.764 0.000 2.525 37 V HA 0.474 4.594 4.120 0.000 0.000 0.299 37 V C -0.067 175.715 176.094 -0.519 0.000 1.034 37 V CA -0.663 61.371 62.300 -0.443 0.000 0.863 37 V CB 1.684 33.336 31.823 -0.284 0.000 0.999 37 V HN 0.761 nan 8.190 nan 0.000 0.423 38 R N 3.125 123.502 120.500 -0.205 0.000 2.404 38 R HA 0.720 5.060 4.340 0.000 0.000 0.291 38 R C -1.340 174.954 176.300 -0.010 0.000 1.025 38 R CA -0.488 55.622 56.100 0.017 0.000 0.991 38 R CB 1.302 31.677 30.300 0.125 0.000 1.053 38 R HN 0.569 nan 8.270 nan 0.000 0.479 39 L N 1.572 122.806 121.223 0.018 0.000 2.327 39 L HA 0.310 4.651 4.340 0.000 0.000 0.258 39 L C 0.550 177.456 176.870 0.059 0.000 1.024 39 L CA -0.037 54.816 54.840 0.021 0.000 0.825 39 L CB 2.360 44.415 42.059 -0.007 0.000 1.386 39 L HN 0.643 nan 8.230 nan 0.000 0.417 40 T N 0.924 115.515 114.554 0.062 0.000 3.086 40 T HA 0.335 4.685 4.350 0.000 0.000 0.250 40 T C 0.196 174.952 174.700 0.093 0.000 1.074 40 T CA 0.091 62.244 62.100 0.088 0.000 0.988 40 T CB -0.299 68.615 68.868 0.075 0.000 0.988 40 T HN 0.303 nan 8.240 nan 0.000 0.530 41 R N 1.896 122.436 120.500 0.067 0.000 2.621 41 R HA 0.471 4.811 4.340 0.000 0.000 0.292 41 R C -3.116 173.196 176.300 0.021 0.000 0.969 41 R CA -2.283 53.845 56.100 0.046 0.000 0.887 41 R CB 1.261 31.589 30.300 0.047 0.000 1.180 41 R HN 0.062 nan 8.270 nan 0.000 0.450 42 P HA 0.186 nan 4.420 nan 0.000 0.275 42 P C 0.413 177.728 177.300 0.024 0.000 1.227 42 P CA -0.077 63.008 63.100 -0.024 0.000 0.781 42 P CB 0.868 32.435 31.700 -0.221 0.000 0.906 43 T N 1.797 116.407 114.554 0.095 0.000 2.737 43 T HA -0.052 4.298 4.350 0.000 0.000 0.265 43 T C 0.714 175.407 174.700 -0.011 0.000 1.038 43 T CA 1.196 63.368 62.100 0.119 0.000 1.144 43 T CB -0.131 68.852 68.868 0.192 0.000 0.866 43 T HN 0.308 nan 8.240 nan 0.000 0.434 44 R N 1.816 122.204 120.500 -0.187 0.000 2.233 44 R HA 0.209 4.549 4.340 0.000 0.000 0.334 44 R C -1.991 174.098 176.300 -0.352 0.000 1.037 44 R CA -1.785 54.008 56.100 -0.511 0.000 0.920 44 R CB 1.251 30.961 30.300 -0.982 0.000 1.137 44 R HN 0.225 nan 8.270 nan 0.000 0.492 45 P HA -0.092 nan 4.420 nan 0.000 0.230 45 P C 0.398 177.704 177.300 0.009 0.000 1.168 45 P CA 0.731 63.817 63.100 -0.024 0.000 0.793 45 P CB 0.293 32.109 31.700 0.193 0.000 0.851 46 D N 1.123 121.505 120.400 -0.030 0.000 2.117 46 D HA -0.201 4.439 4.640 0.000 0.000 0.197 46 D C 1.706 177.899 176.300 -0.178 0.000 0.987 46 D CA 1.451 55.422 54.000 -0.049 0.000 0.829 46 D CB -0.297 40.490 40.800 -0.021 0.000 0.961 46 D HN 0.121 nan 8.370 nan 0.000 0.460 47 K N 0.294 120.500 120.400 -0.322 0.000 2.360 47 K HA 0.348 4.668 4.320 0.000 0.000 0.196 47 K C 1.778 178.118 176.600 -0.433 0.000 1.049 47 K CA 0.653 56.707 56.287 -0.388 0.000 1.049 47 K CB 0.201 32.384 32.500 -0.528 0.000 0.881 47 K HN 0.077 nan 8.250 nan 0.000 0.542 48 A N 0.868 123.438 122.820 -0.417 0.000 1.873 48 A HA -0.106 4.214 4.320 0.000 0.000 0.215 48 A C 2.141 179.745 177.584 0.033 0.000 1.186 48 A CA 1.524 53.472 52.037 -0.149 0.000 0.616 48 A CB -0.475 18.355 19.000 -0.285 0.000 0.823 48 A HN 0.337 nan 8.150 nan 0.000 0.442 49 R N -1.274 119.219 120.500 -0.010 0.000 2.237 49 R HA -0.012 4.328 4.340 0.000 0.000 0.219 49 R C 0.984 177.219 176.300 -0.107 0.000 1.080 49 R CA 0.975 57.029 56.100 -0.077 0.000 0.995 49 R CB 0.006 30.108 30.300 -0.331 0.000 0.875 49 R HN 0.278 nan 8.270 nan 0.000 0.462 50 R N -0.685 119.757 120.500 -0.096 0.000 2.546 50 R HA 0.265 4.605 4.340 0.000 0.000 0.320 50 R C 0.258 176.544 176.300 -0.023 0.000 1.021 50 R CA 0.119 56.178 56.100 -0.067 0.000 1.088 50 R CB 0.708 30.958 30.300 -0.084 0.000 1.278 50 R HN 0.153 nan 8.270 nan 0.000 0.557 51 L N -1.071 120.160 121.223 0.013 0.000 3.184 51 L HA 0.427 4.767 4.340 0.000 0.000 0.283 51 L C 0.072 177.021 176.870 0.132 0.000 1.218 51 L CA -0.179 54.703 54.840 0.071 0.000 1.028 51 L CB 1.401 43.513 42.059 0.090 0.000 1.400 51 L HN 0.262 nan 8.230 nan 0.000 0.591 52 G N 0.814 109.692 108.800 0.130 0.000 2.780 52 G HA2 -0.274 3.686 3.960 0.000 0.000 0.364 52 G HA3 -0.274 3.686 3.960 0.000 0.000 0.364 52 G C -1.016 174.060 174.900 0.293 0.000 1.045 52 G CA -0.559 44.655 45.100 0.190 0.000 1.202 52 G HN 0.223 nan 8.290 nan 0.000 0.534 53 Y N 2.002 122.320 120.300 0.030 0.000 2.354 53 Y HA 0.695 5.245 4.550 0.000 0.000 0.330 53 Y C -0.520 175.274 175.900 -0.177 0.000 1.011 53 Y CA -1.179 56.861 58.100 -0.099 0.000 1.099 53 Y CB 1.376 39.752 38.460 -0.140 0.000 1.179 53 Y HN 0.330 nan 8.280 nan 0.000 0.442 54 K N 4.517 124.658 120.400 -0.432 0.000 2.422 54 K HA 0.743 5.064 4.320 0.000 0.000 0.251 54 K C -1.298 174.873 176.600 -0.715 0.000 0.933 54 K CA -1.146 54.786 56.287 -0.591 0.000 0.798 54 K CB 2.214 34.562 32.500 -0.255 0.000 1.238 54 K HN 0.680 nan 8.250 nan 0.000 0.428 55 A N 2.809 125.205 122.820 -0.706 0.000 2.328 55 A HA 0.539 4.859 4.320 0.000 0.000 0.284 55 A C -0.486 176.987 177.584 -0.185 0.000 1.160 55 A CA 0.155 51.965 52.037 -0.378 0.000 0.818 55 A CB 0.188 19.045 19.000 -0.239 0.000 1.087 55 A HN 0.773 nan 8.150 nan 0.000 0.504 56 K N 2.313 122.681 120.400 -0.054 0.000 2.931 56 K HA 0.036 4.356 4.320 0.000 0.000 0.321 56 K C -1.248 175.399 176.600 0.078 0.000 1.191 56 K CA -0.413 55.875 56.287 0.001 0.000 0.954 56 K CB 0.341 32.828 32.500 -0.021 0.000 1.350 56 K HN 0.821 nan 8.250 nan 0.000 0.396 57 Q N 1.287 121.134 119.800 0.077 0.000 2.361 57 Q HA 0.271 4.611 4.340 0.000 0.000 0.276 57 Q C 0.901 176.958 176.000 0.095 0.000 1.022 57 Q CA 1.715 57.556 55.803 0.063 0.000 0.898 57 Q CB 0.967 29.692 28.738 -0.022 0.000 1.246 57 Q HN 0.964 nan 8.270 nan 0.000 0.410 58 G N 1.762 110.595 108.800 0.054 0.000 2.254 58 G HA2 -0.322 3.638 3.960 0.000 0.000 0.225 58 G HA3 -0.322 3.638 3.960 0.000 0.000 0.225 58 G C -0.421 174.516 174.900 0.062 0.000 1.003 58 G CA -0.057 45.071 45.100 0.047 0.000 0.622 58 G HN 0.648 nan 8.290 nan 0.000 0.507 59 Y N 2.309 122.617 120.300 0.014 0.000 2.335 59 Y HA 0.484 5.034 4.550 0.000 0.000 0.331 59 Y C 0.584 176.509 175.900 0.042 0.000 1.094 59 Y CA -0.083 58.041 58.100 0.040 0.000 1.253 59 Y CB 1.109 39.628 38.460 0.099 0.000 1.203 59 Y HN 0.710 nan 8.280 nan 0.000 0.508 60 V N 5.138 124.821 119.914 -0.385 0.000 2.962 60 V HA 0.809 4.929 4.120 0.000 0.000 0.313 60 V C -1.341 174.423 176.094 -0.550 0.000 1.099 60 V CA -1.064 61.088 62.300 -0.245 0.000 0.971 60 V CB 1.179 32.924 31.823 -0.130 0.000 1.028 60 V HN 0.644 nan 8.190 nan 0.000 0.430 61 V N 3.009 122.836 119.914 -0.146 0.000 2.769 61 V HA 0.860 4.980 4.120 0.000 0.000 0.312 61 V C -1.518 174.625 176.094 0.081 0.000 1.061 61 V CA -0.506 61.763 62.300 -0.052 0.000 0.931 61 V CB 2.018 33.900 31.823 0.098 0.000 1.010 61 V HN 1.178 nan 8.190 nan 0.000 0.433 62 Y N 4.982 125.216 120.300 -0.109 0.000 2.519 62 Y HA 0.604 5.155 4.550 0.000 0.000 0.336 62 Y C -0.678 175.150 175.900 -0.119 0.000 1.089 62 Y CA -0.858 57.183 58.100 -0.098 0.000 1.025 62 Y CB 1.455 39.861 38.460 -0.091 0.000 1.318 62 Y HN 0.703 nan 8.280 nan 0.000 0.452 63 R N 4.419 124.840 120.500 -0.131 0.000 2.346 63 R HA 0.759 5.099 4.340 0.000 0.000 0.311 63 R C -1.710 174.476 176.300 -0.191 0.000 0.983 63 R CA -0.659 55.339 56.100 -0.170 0.000 0.880 63 R CB 1.165 31.284 30.300 -0.301 0.000 1.100 63 R HN 0.545 nan 8.270 nan 0.000 0.453 64 V N 3.756 123.688 119.914 0.030 0.000 2.628 64 V HA 0.533 4.654 4.120 0.000 0.000 0.306 64 V C -0.316 175.849 176.094 0.119 0.000 1.045 64 V CA -1.025 61.320 62.300 0.075 0.000 0.905 64 V CB 1.671 33.593 31.823 0.165 0.000 0.997 64 V HN 0.738 nan 8.190 nan 0.000 0.436 65 R N 2.426 122.959 120.500 0.054 0.000 2.393 65 R HA 0.783 5.123 4.340 0.000 0.000 0.315 65 R C -1.893 174.408 176.300 0.003 0.000 0.952 65 R CA -0.331 55.773 56.100 0.007 0.000 0.842 65 R CB 1.814 32.070 30.300 -0.072 0.000 1.163 65 R HN 0.624 nan 8.270 nan 0.000 0.450 66 V N 5.209 125.141 119.914 0.031 0.000 2.588 66 V HA 0.368 4.488 4.120 0.000 0.000 0.304 66 V C -0.560 175.574 176.094 0.067 0.000 1.042 66 V CA -1.142 61.194 62.300 0.059 0.000 0.877 66 V CB 1.609 33.485 31.823 0.088 0.000 0.996 66 V HN 0.893 nan 8.190 nan 0.000 0.425 67 R N 3.596 124.155 120.500 0.097 0.000 2.678 67 R HA 0.146 4.486 4.340 0.000 0.000 0.264 67 R C -0.135 176.192 176.300 0.045 0.000 0.995 67 R CA 0.391 56.547 56.100 0.094 0.000 1.098 67 R CB 0.123 30.480 30.300 0.094 0.000 0.949 67 R HN 0.631 nan 8.270 nan 0.000 0.422 68 R N 1.126 121.617 120.500 -0.015 0.000 2.357 68 R HA 0.568 4.908 4.340 0.000 0.000 0.296 68 R C 0.208 176.515 176.300 0.012 0.000 1.052 68 R CA 0.530 56.620 56.100 -0.017 0.000 0.988 68 R CB 1.536 31.790 30.300 -0.076 0.000 1.025 68 R HN 0.966 nan 8.270 nan 0.000 0.469 69 G N 0.726 109.551 108.800 0.042 0.000 2.260 69 G HA2 0.053 4.013 3.960 0.000 0.000 0.250 69 G HA3 0.053 4.013 3.960 0.000 0.000 0.250 69 G C -0.217 174.726 174.900 0.073 0.000 1.340 69 G CA -0.445 44.676 45.100 0.035 0.000 1.056 69 G HN 0.703 nan 8.290 nan 0.000 0.471 70 G N -0.718 108.105 108.800 0.038 0.000 2.968 70 G HA2 0.640 4.600 3.960 0.000 0.000 0.206 70 G HA3 0.640 4.600 3.960 0.000 0.000 0.206 70 G C 0.307 175.154 174.900 -0.089 0.000 2.051 70 G CA 0.932 46.054 45.100 0.038 0.000 0.773 70 G HN 0.858 nan 8.290 nan 0.000 0.741 71 R N -0.682 119.626 120.500 -0.320 0.000 2.663 71 R HA 0.462 4.802 4.340 0.000 0.000 0.267 71 R C -1.698 174.404 176.300 -0.330 0.000 1.038 71 R CA -0.589 55.143 56.100 -0.613 0.000 0.886 71 R CB 1.643 31.117 30.300 -1.378 0.000 1.249 71 R HN 0.301 nan 8.270 nan 0.000 0.463 72 K N 2.555 122.802 120.400 -0.255 0.000 2.378 72 K HA 0.380 4.700 4.320 0.000 0.000 0.252 72 K C -0.962 175.552 176.600 -0.143 0.000 0.931 72 K CA -0.883 55.312 56.287 -0.153 0.000 0.794 72 K CB 2.672 35.111 32.500 -0.102 0.000 1.181 72 K HN 0.451 nan 8.250 nan 0.000 0.425 73 R N 3.793 124.228 120.500 -0.109 0.000 2.437 73 R HA 0.339 4.679 4.340 0.000 0.000 0.310 73 R C -2.328 173.934 176.300 -0.064 0.000 0.955 73 R CA -1.642 54.402 56.100 -0.093 0.000 0.851 73 R CB 1.026 31.275 30.300 -0.084 0.000 1.161 73 R HN 0.394 nan 8.270 nan 0.000 0.446 74 P HA -0.067 nan 4.420 nan 0.000 0.271 74 P C -0.449 176.828 177.300 -0.039 0.000 1.238 74 P CA -0.260 62.815 63.100 -0.042 0.000 0.794 74 P CB 0.571 32.250 31.700 -0.035 0.000 0.959 75 V N 3.813 123.702 119.914 -0.042 0.000 2.470 75 V HA 0.131 4.251 4.120 0.000 0.000 0.276 75 V C -1.504 174.555 176.094 -0.058 0.000 1.040 75 V CA -1.120 61.150 62.300 -0.050 0.000 1.008 75 V CB 0.287 32.078 31.823 -0.054 0.000 0.990 75 V HN 0.644 nan 8.190 nan 0.000 0.477 76 P HA 0.106 nan 4.420 nan 0.000 0.274 76 P C -0.083 177.183 177.300 -0.057 0.000 1.231 76 P CA -0.482 62.586 63.100 -0.054 0.000 0.790 76 P CB 0.491 32.164 31.700 -0.045 0.000 0.951 77 K N 0.592 120.955 120.400 -0.061 0.000 3.278 77 K HA -0.172 4.148 4.320 0.000 0.000 0.270 77 K C 0.072 176.625 176.600 -0.078 0.000 0.955 77 K CA 0.982 57.231 56.287 -0.063 0.000 0.723 77 K CB -2.023 30.450 32.500 -0.046 0.000 1.382 77 K HN 1.014 nan 8.250 nan 0.000 0.461 78 G N 1.197 109.930 108.800 -0.112 0.000 3.853 78 G HA2 0.110 4.070 3.960 0.000 0.000 0.236 78 G HA3 0.110 4.070 3.960 0.000 0.000 0.236 78 G C -0.589 174.184 174.900 -0.212 0.000 3.905 78 G CA -0.531 44.469 45.100 -0.166 0.000 0.533 78 G HN 0.266 nan 8.290 nan 0.000 0.246 79 I N 1.292 121.730 120.570 -0.219 0.000 2.713 79 I HA 0.581 4.751 4.170 0.000 0.000 0.300 79 I C 0.990 176.973 176.117 -0.223 0.000 1.009 79 I CA -1.022 60.177 61.300 -0.169 0.000 1.305 79 I CB 1.704 39.647 38.000 -0.096 0.000 1.430 79 I HN 0.207 nan 8.210 nan 0.000 0.546 80 V N 4.246 124.110 119.914 -0.084 0.000 2.555 80 V HA 0.201 4.321 4.120 0.000 0.000 0.286 80 V C -0.273 175.887 176.094 0.110 0.000 1.044 80 V CA -0.236 62.081 62.300 0.030 0.000 1.026 80 V CB -0.127 31.739 31.823 0.072 0.000 0.981 80 V HN 0.896 nan 8.190 nan 0.000 0.480 81 Y N 2.930 123.233 120.300 0.006 0.000 3.018 81 Y HA -0.047 4.503 4.550 -0.000 0.000 0.181 81 Y C 0.985 176.891 175.900 0.009 0.000 1.542 81 Y CA 0.121 58.224 58.100 0.005 0.000 0.975 81 Y CB -1.069 37.391 38.460 -0.000 0.000 1.379 81 Y HN 1.484 nan 8.280 nan 0.000 0.423 82 G N 0.408 109.303 108.800 0.158 0.000 2.336 82 G HA2 0.320 4.280 3.960 0.000 0.000 0.300 82 G HA3 0.320 4.280 3.960 0.000 0.000 0.300 82 G C -1.597 173.361 174.900 0.096 0.000 1.375 82 G CA -1.340 43.819 45.100 0.099 0.000 0.885 82 G HN 0.079 nan 8.290 nan 0.000 0.599 83 K N 0.537 120.996 120.400 0.098 0.000 2.185 83 K HA 0.423 4.743 4.320 0.000 0.000 0.271 83 K C -1.803 174.850 176.600 0.087 0.000 1.013 83 K CA -1.524 54.816 56.287 0.088 0.000 0.943 83 K CB 1.677 34.230 32.500 0.089 0.000 0.998 83 K HN 0.104 nan 8.250 nan 0.000 0.468 84 P HA -0.112 nan 4.420 nan 0.000 0.239 84 P C 0.560 177.844 177.300 -0.026 0.000 1.184 84 P CA 0.723 63.836 63.100 0.022 0.000 0.760 84 P CB 0.187 31.894 31.700 0.011 0.000 0.884 85 K N -0.477 119.872 120.400 -0.084 0.000 2.362 85 K HA -0.144 4.176 4.320 0.000 0.000 0.200 85 K C 1.084 177.401 176.600 -0.471 0.000 1.046 85 K CA 1.539 57.658 56.287 -0.279 0.000 0.952 85 K CB -0.621 31.650 32.500 -0.382 0.000 0.753 85 K HN 0.226 nan 8.250 nan 0.000 0.466 86 H N -0.669 118.407 119.070 0.010 0.000 2.674 86 H HA 0.174 4.730 4.556 0.000 0.000 0.274 86 H C -0.542 174.790 175.328 0.007 0.000 1.121 86 H CA -0.200 55.853 56.048 0.009 0.000 1.132 86 H CB 0.434 30.204 29.762 0.014 0.000 1.606 86 H HN 0.315 nan 8.280 nan 0.000 0.558 87 Q N 0.689 120.536 119.800 0.079 0.000 2.257 87 Q HA 0.515 4.855 4.340 0.000 0.000 0.255 87 Q C -0.453 175.556 176.000 0.016 0.000 0.920 87 Q CA -0.632 55.199 55.803 0.047 0.000 0.927 87 Q CB 1.455 30.214 28.738 0.035 0.000 1.229 87 Q HN 0.387 nan 8.270 nan 0.000 0.433 88 G N 3.159 111.963 108.800 0.007 0.000 2.716 88 G HA2 0.375 4.335 3.960 0.000 0.000 0.299 88 G HA3 0.375 4.335 3.960 0.000 0.000 0.299 88 G C -0.919 173.966 174.900 -0.026 0.000 1.450 88 G CA -0.337 44.757 45.100 -0.011 0.000 0.968 88 G HN 0.800 nan 8.290 nan 0.000 0.566 89 I N -0.049 120.498 120.570 -0.039 0.000 4.193 89 I HA 0.246 4.416 4.170 0.000 0.000 0.287 89 I C 1.274 177.347 176.117 -0.073 0.000 1.175 89 I CA 0.592 61.859 61.300 -0.054 0.000 1.320 89 I CB 1.021 38.994 38.000 -0.046 0.000 1.523 89 I HN 0.418 nan 8.210 nan 0.000 0.450 90 T N 0.339 114.857 114.554 -0.060 0.000 2.959 90 T HA 0.185 4.535 4.350 0.000 0.000 0.254 90 T C 1.461 176.131 174.700 -0.050 0.000 1.003 90 T CA 0.048 62.110 62.100 -0.064 0.000 0.950 90 T CB 0.418 69.256 68.868 -0.050 0.000 1.090 90 T HN 0.268 nan 8.240 nan 0.000 0.503 91 Q N 0.577 120.353 119.800 -0.039 0.000 2.030 91 Q HA -0.007 4.333 4.340 0.000 0.000 0.204 91 Q C 0.151 176.135 176.000 -0.026 0.000 0.986 91 Q CA 0.850 56.638 55.803 -0.026 0.000 0.843 91 Q CB -0.323 28.402 28.738 -0.023 0.000 0.904 91 Q HN 0.292 nan 8.270 nan 0.000 0.420 92 L N 1.326 122.527 121.223 -0.036 0.000 2.467 92 L HA 0.039 4.379 4.340 0.000 0.000 0.270 92 L C -0.309 176.533 176.870 -0.047 0.000 1.205 92 L CA 1.071 55.892 54.840 -0.032 0.000 0.828 92 L CB 0.437 42.474 42.059 -0.038 0.000 1.101 92 L HN -0.035 nan 8.230 nan 0.000 0.479 93 K N 2.105 122.500 120.400 -0.008 0.000 2.316 93 K HA 0.498 4.818 4.320 0.000 0.000 0.251 93 K C -0.817 175.842 176.600 0.099 0.000 0.934 93 K CA -0.558 55.742 56.287 0.022 0.000 0.802 93 K CB 1.198 33.730 32.500 0.054 0.000 1.171 93 K HN 0.077 nan 8.250 nan 0.000 0.426 94 F N 1.834 121.767 119.950 -0.030 0.000 2.646 94 F HA -0.129 4.398 4.527 0.001 0.000 0.363 94 F C 1.494 177.258 175.800 -0.059 0.000 1.143 94 F CA 0.655 58.625 58.000 -0.051 0.000 1.356 94 F CB 0.397 39.350 39.000 -0.079 0.000 1.055 94 F HN 0.505 nan 8.300 nan 0.000 0.606 95 Q N 1.425 121.307 119.800 0.137 0.000 2.247 95 Q HA 0.168 4.508 4.340 0.000 0.000 0.204 95 Q C -0.131 175.775 176.000 -0.157 0.000 0.872 95 Q CA -0.149 55.669 55.803 0.025 0.000 0.951 95 Q CB 0.327 29.101 28.738 0.061 0.000 1.099 95 Q HN 0.507 nan 8.270 nan 0.000 0.501 96 R N 2.790 123.087 120.500 -0.338 0.000 2.438 96 R HA 0.156 4.496 4.340 0.000 0.000 0.287 96 R C 0.233 176.226 176.300 -0.511 0.000 1.077 96 R CA -0.149 55.493 56.100 -0.764 0.000 1.034 96 R CB 0.254 30.087 30.300 -0.779 0.000 0.993 96 R HN 0.288 nan 8.270 nan 0.000 0.459 97 N N 1.928 120.370 118.700 -0.429 0.000 2.381 97 N HA 0.024 4.764 4.740 0.000 0.000 0.254 97 N C 0.041 175.383 175.510 -0.280 0.000 1.264 97 N CA -0.540 52.378 53.050 -0.221 0.000 0.942 97 N CB 1.142 39.597 38.487 -0.054 0.000 1.190 97 N HN 0.413 nan 8.380 nan 0.000 0.495 98 K N 0.077 120.390 120.400 -0.143 0.000 2.288 98 K HA -0.098 4.222 4.320 0.000 0.000 0.201 98 K C 2.107 178.523 176.600 -0.308 0.000 1.048 98 K CA 0.585 56.792 56.287 -0.133 0.000 0.956 98 K CB -0.005 32.549 32.500 0.090 0.000 0.746 98 K HN 0.526 nan 8.250 nan 0.000 0.461 99 R N 0.924 121.195 120.500 -0.382 0.000 2.066 99 R HA -0.097 4.243 4.340 0.000 0.000 0.232 99 R C 2.408 178.350 176.300 -0.597 0.000 1.131 99 R CA 1.716 57.279 56.100 -0.894 0.000 0.955 99 R CB -0.259 29.876 30.300 -0.274 0.000 0.851 99 R HN 0.028 nan 8.270 nan 0.000 0.432 100 S N -0.363 115.136 115.700 -0.335 0.000 2.399 100 S HA -0.066 4.404 4.470 0.000 0.000 0.231 100 S C 1.845 176.288 174.600 -0.261 0.000 1.022 100 S CA 1.193 59.252 58.200 -0.235 0.000 0.983 100 S CB -0.088 62.997 63.200 -0.191 0.000 0.803 100 S HN 0.260 nan 8.310 nan 0.000 0.480 101 V N 1.946 121.659 119.914 -0.334 0.000 2.343 101 V HA -0.123 3.997 4.120 0.000 0.000 0.247 101 V C 2.838 178.809 176.094 -0.206 0.000 1.051 101 V CA 1.720 63.852 62.300 -0.280 0.000 1.036 101 V CB -1.286 30.348 31.823 -0.314 0.000 0.654 101 V HN 0.605 nan 8.190 nan 0.000 0.451 102 A N -0.250 122.409 122.820 -0.269 0.000 1.933 102 A HA -0.228 4.093 4.320 0.000 0.000 0.218 102 A C 2.155 179.649 177.584 -0.150 0.000 1.175 102 A CA 1.777 53.689 52.037 -0.207 0.000 0.628 102 A CB -0.425 18.356 19.000 -0.365 0.000 0.814 102 A HN 0.640 nan 8.150 nan 0.000 0.444 103 E N -0.149 119.937 120.200 -0.191 0.000 2.077 103 E HA -0.205 4.145 4.350 0.000 0.000 0.193 103 E C 1.962 178.514 176.600 -0.082 0.000 0.989 103 E CA 1.266 57.596 56.400 -0.116 0.000 0.800 103 E CB -0.228 29.420 29.700 -0.088 0.000 0.746 103 E HN 0.711 nan 8.360 nan 0.000 0.452 104 E N 0.763 120.914 120.200 -0.082 0.000 2.085 104 E HA -0.189 4.161 4.350 0.000 0.000 0.194 104 E C 2.205 178.774 176.600 -0.051 0.000 0.994 104 E CA 0.880 57.242 56.400 -0.063 0.000 0.801 104 E CB -0.063 29.593 29.700 -0.073 0.000 0.743 104 E HN 0.191 nan 8.360 nan 0.000 0.453 105 R N 0.377 120.852 120.500 -0.041 0.000 2.066 105 R HA -0.088 4.252 4.340 0.000 0.000 0.232 105 R C 2.405 178.715 176.300 0.017 0.000 1.131 105 R CA 1.135 57.234 56.100 -0.002 0.000 0.955 105 R CB -0.306 30.006 30.300 0.019 0.000 0.851 105 R HN 0.094 nan 8.270 nan 0.000 0.432 106 A N 0.748 123.568 122.820 -0.001 0.000 1.877 106 A HA -0.072 4.248 4.320 0.000 0.000 0.216 106 A C 2.394 179.859 177.584 -0.199 0.000 1.186 106 A CA 1.722 53.683 52.037 -0.127 0.000 0.620 106 A CB -1.149 17.715 19.000 -0.227 0.000 0.822 106 A HN 0.465 nan 8.150 nan 0.000 0.443 107 G N -1.004 107.724 108.800 -0.120 0.000 2.471 107 G HA2 -0.174 3.786 3.960 0.000 0.000 0.219 107 G HA3 -0.174 3.786 3.960 0.000 0.000 0.219 107 G C 1.648 176.533 174.900 -0.026 0.000 1.125 107 G CA 1.108 46.169 45.100 -0.066 0.000 0.775 107 G HN 0.478 nan 8.290 nan 0.000 0.548 108 R N 0.618 121.095 120.500 -0.039 0.000 2.090 108 R HA 0.046 4.387 4.340 0.000 0.000 0.228 108 R C 2.254 178.544 176.300 -0.016 0.000 1.110 108 R CA 1.475 57.554 56.100 -0.036 0.000 0.973 108 R CB -0.245 30.034 30.300 -0.035 0.000 0.869 108 R HN 0.265 nan 8.270 nan 0.000 0.440 109 K N -0.881 119.513 120.400 -0.011 0.000 2.243 109 K HA 0.111 4.431 4.320 0.000 0.000 0.201 109 K C -0.312 176.282 176.600 -0.011 0.000 1.051 109 K CA 0.766 57.061 56.287 0.014 0.000 0.970 109 K CB 0.317 32.871 32.500 0.090 0.000 0.755 109 K HN 0.099 nan 8.250 nan 0.000 0.465 110 L N 1.039 122.220 121.223 -0.070 0.000 2.603 110 L HA 0.393 4.734 4.340 0.000 0.000 0.242 110 L C 0.932 177.771 176.870 -0.052 0.000 1.169 110 L CA -0.082 54.702 54.840 -0.092 0.000 1.029 110 L CB 0.648 42.575 42.059 -0.219 0.000 1.361 110 L HN 0.203 nan 8.230 nan 0.000 0.439 111 G N 0.075 108.875 108.800 -0.001 0.000 2.679 111 G HA2 -0.065 3.895 3.960 0.000 0.000 0.212 111 G HA3 -0.065 3.895 3.960 0.000 0.000 0.212 111 G C 1.190 176.118 174.900 0.046 0.000 1.137 111 G CA 0.624 45.763 45.100 0.065 0.000 0.787 111 G HN 0.626 nan 8.290 nan 0.000 0.534 112 G N -0.212 108.579 108.800 -0.014 0.000 3.189 112 G HA2 0.470 4.430 3.960 0.000 0.000 0.225 112 G HA3 0.470 4.430 3.960 0.000 0.000 0.225 112 G C 0.235 175.089 174.900 -0.077 0.000 1.159 112 G CA -0.253 44.823 45.100 -0.039 0.000 0.763 112 G HN 0.347 nan 8.290 nan 0.000 0.549 113 L N -0.964 120.203 121.223 -0.093 0.000 2.327 113 L HA 0.713 5.053 4.340 0.000 0.000 0.258 113 L C -0.547 176.240 176.870 -0.138 0.000 1.024 113 L CA -1.335 53.430 54.840 -0.124 0.000 0.825 113 L CB 2.137 44.114 42.059 -0.138 0.000 1.386 113 L HN -0.191 nan 8.230 nan 0.000 0.417 114 R N 0.322 120.728 120.500 -0.155 0.000 2.628 114 R HA 0.576 4.916 4.340 0.000 0.000 0.288 114 R C -1.240 174.971 176.300 -0.148 0.000 0.980 114 R CA -0.946 55.064 56.100 -0.150 0.000 0.891 114 R CB 2.695 32.889 30.300 -0.176 0.000 1.188 114 R HN 0.282 nan 8.270 nan 0.000 0.450 115 V N 4.439 124.286 119.914 -0.112 0.000 2.585 115 V HA -0.057 4.063 4.120 0.000 0.000 0.296 115 V C 1.182 177.232 176.094 -0.072 0.000 1.035 115 V CA 0.217 62.459 62.300 -0.096 0.000 1.084 115 V CB 0.852 32.638 31.823 -0.061 0.000 0.953 115 V HN 0.667 nan 8.190 nan 0.000 0.483 116 L N 3.676 124.871 121.223 -0.047 0.000 2.187 116 L HA 0.372 4.712 4.340 0.000 0.000 0.197 116 L C 0.738 177.656 176.870 0.080 0.000 1.090 116 L CA 1.580 56.437 54.840 0.029 0.000 0.781 116 L CB 0.143 42.221 42.059 0.033 0.000 0.956 116 L HN 0.822 nan 8.230 nan 0.000 0.463 117 N N -1.440 117.305 118.700 0.076 0.000 3.106 117 N HA 0.297 5.037 4.740 0.000 0.000 0.253 117 N C -1.438 174.143 175.510 0.117 0.000 1.506 117 N CA 0.210 53.322 53.050 0.104 0.000 0.876 117 N CB 1.967 40.536 38.487 0.136 0.000 1.452 117 N HN 0.199 nan 8.380 nan 0.000 0.542 118 S N -0.608 115.189 115.700 0.162 0.000 2.607 118 S HA 0.823 5.293 4.470 0.000 0.000 0.273 118 S C -1.369 173.448 174.600 0.362 0.000 1.148 118 S CA -0.716 57.609 58.200 0.209 0.000 0.833 118 S CB 1.911 65.171 63.200 0.101 0.000 1.130 118 S HN 0.635 nan 8.310 nan 0.000 0.470 119 Y N -2.237 118.206 120.300 0.238 0.000 2.728 119 Y HA 0.804 5.354 4.550 0.000 0.000 0.330 119 Y C -1.683 174.475 175.900 0.431 0.000 1.234 119 Y CA -1.803 56.472 58.100 0.291 0.000 1.070 119 Y CB 0.616 39.157 38.460 0.135 0.000 1.300 119 Y HN 0.815 nan 8.280 nan 0.000 0.467 120 W N 2.445 123.954 121.300 0.348 0.000 2.361 120 W HA 0.552 5.212 4.660 0.000 0.000 0.309 120 W C -0.220 176.406 176.519 0.178 0.000 1.122 120 W CA -0.749 56.661 57.345 0.110 0.000 1.208 120 W CB 1.924 31.522 29.460 0.230 0.000 1.246 120 W HN 0.552 nan 8.180 nan 0.000 0.490 121 V N 3.644 123.641 119.914 0.138 0.000 2.915 121 V HA 0.468 4.588 4.120 0.000 0.000 0.364 121 V C -0.073 176.119 176.094 0.164 0.000 1.354 121 V CA -0.475 62.035 62.300 0.349 0.000 1.213 121 V CB -1.235 30.667 31.823 0.132 0.000 1.268 121 V HN 0.819 nan 8.190 nan 0.000 0.557 122 N N 1.251 119.759 118.700 -0.320 0.000 6.966 122 N HA -0.105 4.635 4.740 0.000 0.000 0.424 122 N C -0.970 174.265 175.510 -0.458 0.000 0.938 122 N CA 0.359 53.099 53.050 -0.517 0.000 1.144 122 N CB -0.498 37.972 38.487 -0.028 0.000 0.869 122 N HN 0.823 nan 8.380 nan 0.000 0.196 123 E N 0.537 120.671 120.200 -0.110 0.000 2.401 123 E HA 0.487 4.837 4.350 0.000 0.000 0.280 123 E C -0.912 175.747 176.600 0.100 0.000 1.039 123 E CA -0.360 56.008 56.400 -0.053 0.000 0.814 123 E CB 1.379 30.971 29.700 -0.181 0.000 1.275 123 E HN 0.566 nan 8.360 nan 0.000 0.448 124 D N 0.967 121.412 120.400 0.076 0.000 2.931 124 D HA 0.195 4.835 4.640 0.000 0.000 0.241 124 D C 1.047 177.307 176.300 -0.066 0.000 1.494 124 D CA 1.054 55.079 54.000 0.042 0.000 1.260 124 D CB -0.310 40.545 40.800 0.093 0.000 0.953 124 D HN 0.442 nan 8.370 nan 0.000 0.240 125 S N -3.313 112.287 115.700 -0.167 0.000 2.760 125 S HA 0.282 4.752 4.470 0.000 0.000 0.263 125 S C 0.731 175.178 174.600 -0.255 0.000 1.007 125 S CA 0.173 58.276 58.200 -0.162 0.000 1.358 125 S CB 0.674 63.803 63.200 -0.118 0.000 1.228 125 S HN 0.335 nan 8.310 nan 0.000 0.684 126 T N 0.294 114.576 114.554 -0.454 0.000 3.270 126 T HA 0.368 4.718 4.350 0.000 0.000 0.279 126 T C -1.491 172.827 174.700 -0.636 0.000 0.857 126 T CA 0.102 61.889 62.100 -0.522 0.000 0.849 126 T CB 0.221 68.840 68.868 -0.415 0.000 1.241 126 T HN 0.303 nan 8.240 nan 0.000 0.663 127 Y N 1.938 122.111 120.300 -0.211 0.000 2.446 127 Y HA 0.757 5.307 4.550 0.000 0.000 0.338 127 Y C 0.013 175.585 175.900 -0.548 0.000 1.055 127 Y CA -2.035 55.813 58.100 -0.420 0.000 1.101 127 Y CB 1.285 39.309 38.460 -0.728 0.000 1.221 127 Y HN -0.090 nan 8.280 nan 0.000 0.460 128 K N 2.116 122.282 120.400 -0.391 0.000 2.292 128 K HA 0.580 4.900 4.320 0.000 0.000 0.257 128 K C -2.029 174.283 176.600 -0.481 0.000 0.940 128 K CA -0.565 55.457 56.287 -0.441 0.000 0.811 128 K CB 0.946 33.306 32.500 -0.233 0.000 1.120 128 K HN 0.601 nan 8.250 nan 0.000 0.428 129 Y N 3.090 123.110 120.300 -0.465 0.000 2.393 129 Y HA 0.515 5.065 4.550 0.000 0.000 0.341 129 Y C -0.683 174.755 175.900 -0.770 0.000 0.988 129 Y CA -0.740 57.140 58.100 -0.367 0.000 1.078 129 Y CB 1.248 39.598 38.460 -0.185 0.000 1.203 129 Y HN 0.364 nan 8.280 nan 0.000 0.453 130 F N 0.563 120.504 119.950 -0.016 0.000 2.576 130 F HA 0.511 5.038 4.527 0.000 0.000 0.313 130 F C -0.398 175.281 175.800 -0.203 0.000 1.078 130 F CA -1.120 56.820 58.000 -0.101 0.000 0.921 130 F CB 2.192 41.153 39.000 -0.066 0.000 1.232 130 F HN 0.363 nan 8.300 nan 0.000 0.459 131 E N 2.435 122.471 120.200 -0.273 0.000 2.210 131 E HA 0.537 4.887 4.350 0.000 0.000 0.266 131 E C -1.347 175.090 176.600 -0.271 0.000 0.883 131 E CA -0.686 55.491 56.400 -0.372 0.000 0.761 131 E CB 2.944 32.258 29.700 -0.643 0.000 1.156 131 E HN 0.512 nan 8.360 nan 0.000 0.412 132 I N 4.262 124.806 120.570 -0.044 0.000 2.433 132 I HA 0.402 4.573 4.170 0.000 0.000 0.292 132 I C -1.053 175.037 176.117 -0.044 0.000 1.001 132 I CA -0.844 60.454 61.300 -0.003 0.000 1.119 132 I CB 0.937 38.934 38.000 -0.006 0.000 1.289 132 I HN 0.526 nan 8.210 nan 0.000 0.438 133 I N 7.984 128.531 120.570 -0.038 0.000 2.325 133 I HA 0.255 4.425 4.170 0.000 0.000 0.291 133 I C -0.939 175.056 176.117 -0.203 0.000 1.019 133 I CA -0.405 60.799 61.300 -0.160 0.000 1.302 133 I CB 0.913 38.906 38.000 -0.012 0.000 1.401 133 I HN 0.369 nan 8.210 nan 0.000 0.485 134 L N 7.416 128.452 121.223 -0.311 0.000 2.362 134 L HA 0.649 4.989 4.340 0.000 0.000 0.271 134 L C -0.549 176.148 176.870 -0.288 0.000 1.002 134 L CA -0.655 54.027 54.840 -0.264 0.000 0.818 134 L CB 2.108 44.005 42.059 -0.271 0.000 1.298 134 L HN 0.216 nan 8.230 nan 0.000 0.420 135 V N 0.671 120.460 119.914 -0.208 0.000 2.577 135 V HA 0.292 4.412 4.120 0.000 0.000 0.303 135 V C -0.699 175.311 176.094 -0.139 0.000 1.042 135 V CA -0.811 61.391 62.300 -0.164 0.000 0.872 135 V CB 1.908 33.652 31.823 -0.131 0.000 0.998 135 V HN 0.723 nan 8.190 nan 0.000 0.423 136 D N 2.793 123.138 120.400 -0.091 0.000 2.472 136 D HA 0.106 4.746 4.640 0.000 0.000 0.237 136 D C 0.680 176.933 176.300 -0.078 0.000 1.141 136 D CA 0.468 54.428 54.000 -0.067 0.000 0.875 136 D CB 1.781 42.569 40.800 -0.021 0.000 1.192 136 D HN 0.210 nan 8.370 nan 0.000 0.450 137 V N 3.264 123.127 119.914 -0.085 0.000 2.992 137 V HA 0.059 4.179 4.120 0.000 0.000 0.250 137 V C 1.791 177.851 176.094 -0.058 0.000 1.090 137 V CA 1.549 63.792 62.300 -0.095 0.000 1.101 137 V CB 0.038 31.797 31.823 -0.107 0.000 0.743 137 V HN 0.728 nan 8.190 nan 0.000 0.468 138 A N -2.098 120.708 122.820 -0.023 0.000 2.195 138 A HA 0.104 4.424 4.320 0.000 0.000 0.210 138 A C 1.120 178.721 177.584 0.028 0.000 1.165 138 A CA 0.152 52.186 52.037 -0.006 0.000 0.806 138 A CB -0.276 18.724 19.000 -0.001 0.000 0.847 138 A HN 0.602 nan 8.150 nan 0.000 0.482 139 H N -0.866 118.179 119.070 -0.042 0.000 2.502 139 H HA 0.366 4.923 4.556 0.000 0.000 0.338 139 H C 0.936 176.245 175.328 -0.033 0.000 1.155 139 H CA 0.207 56.236 56.048 -0.031 0.000 1.237 139 H CB 1.925 31.672 29.762 -0.024 0.000 1.534 139 H HN 0.145 nan 8.280 nan 0.000 0.523 140 S N 2.409 117.573 115.700 -0.893 0.000 2.382 140 S HA -0.141 4.329 4.470 0.000 0.000 0.228 140 S C 2.085 176.464 174.600 -0.369 0.000 1.027 140 S CA 1.292 59.163 58.200 -0.547 0.000 0.991 140 S CB -0.387 62.513 63.200 -0.500 0.000 0.823 140 S HN 0.718 nan 8.310 nan 0.000 0.469 141 A N 0.450 123.063 122.820 -0.345 0.000 2.070 141 A HA 0.015 4.335 4.320 0.000 0.000 0.220 141 A C 1.840 179.408 177.584 -0.026 0.000 1.159 141 A CA 1.242 53.254 52.037 -0.042 0.000 0.656 141 A CB -0.539 18.552 19.000 0.153 0.000 0.800 141 A HN 0.597 nan 8.150 nan 0.000 0.453 142 I N -0.997 119.550 120.570 -0.037 0.000 2.400 142 I HA -0.093 4.077 4.170 0.000 0.000 0.248 142 I C 2.511 178.573 176.117 -0.093 0.000 1.109 142 I CA 0.842 62.105 61.300 -0.061 0.000 1.425 142 I CB -0.316 37.648 38.000 -0.061 0.000 1.094 142 I HN 0.145 nan 8.210 nan 0.000 0.425 143 R N 0.845 121.286 120.500 -0.098 0.000 2.073 143 R HA -0.037 4.303 4.340 0.000 0.000 0.234 143 R C 0.750 177.009 176.300 -0.067 0.000 1.134 143 R CA 1.118 57.166 56.100 -0.087 0.000 0.952 143 R CB -0.493 29.752 30.300 -0.093 0.000 0.850 143 R HN 0.333 nan 8.270 nan 0.000 0.433 144 N N 1.705 120.362 118.700 -0.072 0.000 3.091 144 N HA 0.008 4.749 4.740 0.000 0.000 0.301 144 N C -1.056 174.432 175.510 -0.037 0.000 1.325 144 N CA 0.362 53.382 53.050 -0.051 0.000 1.143 144 N CB 0.359 38.812 38.487 -0.057 0.000 1.450 144 N HN 0.174 nan 8.380 nan 0.000 0.542 145 D N 0.224 120.604 120.400 -0.034 0.000 2.891 145 D HA 0.162 4.803 4.640 0.000 0.000 0.224 145 D C -2.516 173.780 176.300 -0.005 0.000 1.321 145 D CA -1.274 52.714 54.000 -0.020 0.000 0.929 145 D CB 2.734 43.518 40.800 -0.026 0.000 1.551 145 D HN 0.012 nan 8.370 nan 0.000 0.574 146 P HA 0.239 nan 4.420 nan 0.000 0.266 146 P C 0.595 177.968 177.300 0.122 0.000 1.381 146 P CA -0.164 62.971 63.100 0.058 0.000 0.940 146 P CB 0.593 32.322 31.700 0.047 0.000 1.435 147 R N -0.508 120.055 120.500 0.105 0.000 2.397 147 R HA 0.368 4.708 4.340 0.000 0.000 0.241 147 R C 1.320 177.756 176.300 0.227 0.000 0.914 147 R CA 0.085 56.297 56.100 0.188 0.000 1.071 147 R CB 0.355 30.724 30.300 0.116 0.000 1.116 147 R HN 0.272 nan 8.270 nan 0.000 0.524 148 I N -0.734 119.810 120.570 -0.043 0.000 4.845 148 I HA 0.064 4.234 4.170 0.000 0.000 0.376 148 I C 0.862 176.615 176.117 -0.606 0.000 1.188 148 I CA 0.122 61.173 61.300 -0.414 0.000 1.390 148 I CB 0.489 38.367 38.000 -0.205 0.000 1.939 148 I HN -0.193 nan 8.210 nan 0.000 0.641 149 N N 1.554 120.083 118.700 -0.285 0.000 2.520 149 N HA -0.176 4.564 4.740 0.000 0.000 0.185 149 N C 1.697 177.130 175.510 -0.129 0.000 1.068 149 N CA 1.779 54.717 53.050 -0.187 0.000 0.911 149 N CB -0.146 38.306 38.487 -0.059 0.000 0.961 149 N HN 0.661 nan 8.380 nan 0.000 0.446 150 W N -0.614 120.703 121.300 0.029 0.000 2.392 150 W HA -0.091 4.569 4.660 0.000 0.000 0.279 150 W C 1.251 177.830 176.519 0.100 0.000 1.225 150 W CA -0.108 57.273 57.345 0.060 0.000 1.233 150 W CB -1.054 28.446 29.460 0.066 0.000 1.122 150 W HN 0.066 nan 8.180 nan 0.000 0.561 151 L N 1.993 122.879 121.223 -0.562 0.000 2.131 151 L HA -0.123 4.217 4.340 0.000 0.000 0.210 151 L C 2.514 179.289 176.870 -0.158 0.000 1.092 151 L CA 1.900 56.442 54.840 -0.495 0.000 0.759 151 L CB -0.996 40.527 42.059 -0.894 0.000 0.903 151 L HN 0.012 nan 8.230 nan 0.000 0.435 152 C N -0.834 118.379 119.300 -0.144 0.000 2.429 152 C HA -0.140 4.320 4.460 0.000 0.000 0.277 152 C C 1.569 176.553 174.990 -0.010 0.000 1.262 152 C CA -0.265 58.704 59.018 -0.080 0.000 1.733 152 C CB -0.977 26.714 27.740 -0.081 0.000 2.010 152 C HN 0.386 nan 8.230 nan 0.000 0.483 153 K N 1.625 122.050 120.400 0.041 0.000 2.547 153 K HA -0.126 4.194 4.320 0.000 0.000 0.275 153 K C -1.270 175.361 176.600 0.052 0.000 1.001 153 K CA -0.132 56.191 56.287 0.058 0.000 1.111 153 K CB 0.624 33.184 32.500 0.099 0.000 0.832 153 K HN 0.216 nan 8.250 nan 0.000 0.485 154 P HA -0.135 nan 4.420 nan 0.000 0.220 154 P C 1.071 178.384 177.300 0.022 0.000 1.148 154 P CA 0.831 63.939 63.100 0.013 0.000 0.803 154 P CB 0.090 31.792 31.700 0.004 0.000 0.782 155 V N -0.257 119.668 119.914 0.018 0.000 2.546 155 V HA -0.225 3.895 4.120 0.000 0.000 0.254 155 V C 2.186 178.294 176.094 0.023 0.000 1.076 155 V CA 1.866 64.164 62.300 -0.003 0.000 1.087 155 V CB -1.810 29.985 31.823 -0.047 0.000 0.674 155 V HN 0.296 nan 8.190 nan 0.000 0.470 156 H N -0.930 118.152 119.070 0.019 0.000 2.539 156 H HA 0.189 4.745 4.556 0.000 0.000 0.269 156 H C 1.307 176.623 175.328 -0.019 0.000 0.980 156 H CA -0.344 55.721 56.048 0.028 0.000 1.152 156 H CB 0.327 30.135 29.762 0.077 0.000 1.407 156 H HN 0.310 nan 8.280 nan 0.000 0.564 157 K N 0.604 121.039 120.400 0.059 0.000 2.401 157 K HA -0.063 4.257 4.320 0.000 0.000 0.278 157 K C -0.572 176.004 176.600 -0.039 0.000 1.018 157 K CA 0.043 56.273 56.287 -0.096 0.000 0.981 157 K CB 0.155 32.582 32.500 -0.121 0.000 0.933 157 K HN 0.517 nan 8.250 nan 0.000 0.477 158 H N 0.914 119.996 119.070 0.020 0.000 2.756 158 H HA -0.162 4.394 4.556 0.000 0.000 0.315 158 H C 0.919 176.268 175.328 0.034 0.000 1.210 158 H CA 0.960 57.016 56.048 0.012 0.000 1.150 158 H CB -0.890 28.874 29.762 0.004 0.000 1.463 158 H HN 0.726 nan 8.280 nan 0.000 0.427 159 R N 0.800 121.375 120.500 0.125 0.000 2.193 159 R HA -0.069 4.271 4.340 0.000 0.000 0.213 159 R C 1.622 177.982 176.300 0.100 0.000 1.055 159 R CA 1.358 57.545 56.100 0.146 0.000 0.995 159 R CB 0.022 30.428 30.300 0.177 0.000 0.893 159 R HN 0.544 nan 8.270 nan 0.000 0.459 160 E N 2.007 122.251 120.200 0.074 0.000 2.072 160 E HA -0.159 4.191 4.350 0.000 0.000 0.190 160 E C 2.074 178.710 176.600 0.060 0.000 0.982 160 E CA 0.851 57.282 56.400 0.051 0.000 0.803 160 E CB -0.510 29.203 29.700 0.023 0.000 0.755 160 E HN 0.371 nan 8.360 nan 0.000 0.453 161 L N 0.479 121.739 121.223 0.062 0.000 2.131 161 L HA -0.082 4.258 4.340 0.000 0.000 0.210 161 L C 2.518 179.418 176.870 0.050 0.000 1.092 161 L CA 1.398 56.265 54.840 0.045 0.000 0.759 161 L CB -0.223 41.849 42.059 0.021 0.000 0.903 161 L HN -0.006 nan 8.230 nan 0.000 0.435 162 R N -0.134 120.401 120.500 0.058 0.000 2.334 162 R HA 0.228 4.568 4.340 0.000 0.000 0.220 162 R C 1.022 177.330 176.300 0.014 0.000 0.917 162 R CA 0.541 56.663 56.100 0.036 0.000 1.073 162 R CB 0.177 30.502 30.300 0.041 0.000 1.056 162 R HN 0.309 nan 8.270 nan 0.000 0.506 163 G N 1.210 110.025 108.800 0.025 0.000 2.198 163 G HA2 -0.257 3.703 3.960 0.000 0.000 0.257 163 G HA3 -0.257 3.703 3.960 0.000 0.000 0.257 163 G C 0.383 175.254 174.900 -0.049 0.000 1.042 163 G CA -0.099 44.979 45.100 -0.037 0.000 0.791 163 G HN 0.349 nan 8.290 nan 0.000 0.502 164 L N 0.701 121.941 121.223 0.028 0.000 2.616 164 L HA 0.168 4.508 4.340 0.000 0.000 0.229 164 L C 2.029 178.950 176.870 0.085 0.000 1.110 164 L CA 0.630 55.512 54.840 0.071 0.000 0.884 164 L CB -0.173 42.010 42.059 0.208 0.000 1.115 164 L HN 0.499 nan 8.230 nan 0.000 0.481 165 T N -3.558 111.032 114.554 0.061 0.000 2.724 165 T HA -0.107 4.243 4.350 0.000 0.000 0.324 165 T C 1.361 176.085 174.700 0.040 0.000 1.071 165 T CA 0.281 62.413 62.100 0.054 0.000 1.061 165 T CB 1.144 70.042 68.868 0.050 0.000 0.990 165 T HN 0.004 nan 8.240 nan 0.000 0.543 166 S N 0.568 116.298 115.700 0.050 0.000 2.368 166 S HA -0.100 4.370 4.470 0.000 0.000 0.225 166 S C 2.355 176.990 174.600 0.058 0.000 1.030 166 S CA 1.164 59.392 58.200 0.047 0.000 0.999 166 S CB -1.117 62.122 63.200 0.065 0.000 0.844 166 S HN 0.861 nan 8.310 nan 0.000 0.459 167 A N 0.787 123.656 122.820 0.081 0.000 1.902 167 A HA 0.077 4.397 4.320 0.000 0.000 0.217 167 A C 2.326 180.008 177.584 0.162 0.000 1.181 167 A CA 1.847 53.955 52.037 0.118 0.000 0.623 167 A CB -1.563 17.494 19.000 0.095 0.000 0.818 167 A HN 0.612 nan 8.150 nan 0.000 0.443 168 G N -0.542 108.311 108.800 0.088 0.000 2.422 168 G HA2 -0.189 3.771 3.960 0.000 0.000 0.218 168 G HA3 -0.189 3.771 3.960 0.000 0.000 0.218 168 G C 1.665 176.355 174.900 -0.350 0.000 1.140 168 G CA 1.031 46.063 45.100 -0.113 0.000 0.775 168 G HN 0.584 nan 8.290 nan 0.000 0.545 169 K N 0.356 120.668 120.400 -0.147 0.000 2.057 169 K HA 0.009 4.330 4.320 0.000 0.000 0.206 169 K C 2.523 179.067 176.600 -0.094 0.000 1.050 169 K CA 0.995 57.206 56.287 -0.127 0.000 0.935 169 K CB -0.108 32.365 32.500 -0.045 0.000 0.715 169 K HN 0.175 nan 8.250 nan 0.000 0.439 170 K N 0.415 120.808 120.400 -0.012 0.000 2.057 170 K HA -0.178 4.142 4.320 0.000 0.000 0.207 170 K C 2.176 178.830 176.600 0.090 0.000 1.049 170 K CA 1.713 58.031 56.287 0.052 0.000 0.931 170 K CB -0.207 32.349 32.500 0.094 0.000 0.714 170 K HN 0.332 nan 8.250 nan 0.000 0.440 171 Y N -0.094 120.218 120.300 0.020 0.000 2.561 171 Y HA 0.091 4.641 4.550 0.000 0.000 0.291 171 Y C 1.631 177.532 175.900 0.002 0.000 1.141 171 Y CA 0.378 58.486 58.100 0.012 0.000 1.303 171 Y CB -0.231 38.227 38.460 -0.003 0.000 1.015 171 Y HN -0.203 nan 8.280 nan 0.000 0.547 172 R N 0.691 121.009 120.500 -0.303 0.000 2.310 172 R HA 0.239 4.580 4.340 0.000 0.000 0.202 172 R C 1.403 177.630 176.300 -0.121 0.000 0.933 172 R CA 0.738 56.672 56.100 -0.276 0.000 1.054 172 R CB -0.227 29.832 30.300 -0.402 0.000 0.985 172 R HN 0.643 nan 8.270 nan 0.000 0.489 173 G N 0.104 108.880 108.800 -0.039 0.000 2.143 173 G HA2 -0.252 3.708 3.960 0.000 0.000 0.249 173 G HA3 -0.252 3.708 3.960 0.000 0.000 0.249 173 G C 0.429 175.346 174.900 0.029 0.000 0.981 173 G CA 0.199 45.296 45.100 -0.005 0.000 0.665 173 G HN 0.326 nan 8.290 nan 0.000 0.528 174 L N 0.270 121.516 121.223 0.040 0.000 2.612 174 L HA 0.215 4.555 4.340 0.000 0.000 0.230 174 L C 2.643 179.668 176.870 0.260 0.000 1.140 174 L CA 0.180 55.119 54.840 0.165 0.000 0.896 174 L CB -0.171 41.909 42.059 0.035 0.000 1.065 174 L HN 0.250 nan 8.230 nan 0.000 0.447 175 R N 1.175 121.783 120.500 0.180 0.000 2.120 175 R HA -0.063 4.277 4.340 0.000 0.000 0.234 175 R C 1.127 177.448 176.300 0.035 0.000 1.123 175 R CA 1.174 57.333 56.100 0.098 0.000 0.975 175 R CB -0.171 30.177 30.300 0.082 0.000 0.866 175 R HN 0.347 nan 8.270 nan 0.000 0.446 176 G N -0.228 108.594 108.800 0.036 0.000 2.582 176 G HA2 0.176 4.136 3.960 0.000 0.000 0.232 176 G HA3 0.176 4.136 3.960 0.000 0.000 0.232 176 G C 0.340 174.723 174.900 -0.860 0.000 1.458 176 G CA -0.170 44.786 45.100 -0.240 0.000 1.062 176 G HN 0.190 nan 8.290 nan 0.000 0.566 177 K N -1.695 118.196 120.400 -0.848 0.000 2.604 177 K HA 0.165 4.485 4.320 0.000 0.000 0.201 177 K C 1.105 177.556 176.600 -0.248 0.000 1.733 177 K CA 0.486 56.308 56.287 -0.775 0.000 1.115 177 K CB 1.420 33.757 32.500 -0.272 0.000 1.532 177 K HN 0.502 nan 8.250 nan 0.000 0.595 178 G N 0.110 108.874 108.800 -0.059 0.000 3.069 178 G HA2 0.059 4.019 3.960 0.000 0.000 0.205 178 G HA3 0.059 4.019 3.960 0.000 0.000 0.205 178 G C -0.662 174.325 174.900 0.145 0.000 1.771 178 G CA -0.144 44.996 45.100 0.065 0.000 0.739 178 G HN 0.176 nan 8.290 nan 0.000 0.784 179 H N -0.178 118.928 119.070 0.060 0.000 2.948 179 H HA 0.314 4.870 4.556 0.000 0.000 0.351 179 H C 1.458 176.863 175.328 0.129 0.000 1.079 179 H CA 2.141 58.238 56.048 0.081 0.000 1.407 179 H CB 0.712 30.503 29.762 0.048 0.000 1.373 179 H HN 0.615 nan 8.280 nan 0.000 0.605 180 T N 1.465 115.926 114.554 -0.155 0.000 12.493 180 T HA -0.381 3.969 4.350 0.000 0.000 0.412 180 T C 1.490 176.255 174.700 0.109 0.000 1.492 180 T CA 1.781 63.912 62.100 0.052 0.000 2.445 180 T CB -1.807 67.158 68.868 0.162 0.000 2.784 180 T HN 0.923 nan 8.240 nan 0.000 0.755 181 H N 0.252 119.351 119.070 0.048 0.000 2.561 181 H HA 0.094 4.650 4.556 0.000 0.000 0.278 181 H C 1.588 176.941 175.328 0.041 0.000 1.014 181 H CA 2.210 58.281 56.048 0.038 0.000 1.211 181 H CB -0.332 29.458 29.762 0.047 0.000 1.365 181 H HN 0.760 nan 8.280 nan 0.000 0.594 182 H N 0.134 119.205 119.070 0.003 0.000 2.457 182 H HA -0.067 4.489 4.556 0.000 0.000 0.297 182 H C 1.252 176.542 175.328 -0.064 0.000 1.092 182 H CA 1.622 57.649 56.048 -0.034 0.000 1.309 182 H CB 0.154 29.887 29.762 -0.049 0.000 1.382 182 H HN 0.099 nan 8.280 nan 0.000 0.535 183 K N -0.765 119.444 120.400 -0.317 0.000 2.372 183 K HA 0.410 4.730 4.320 0.000 0.000 0.200 183 K C 1.319 177.800 176.600 -0.198 0.000 1.022 183 K CA 0.511 56.623 56.287 -0.292 0.000 1.125 183 K CB 0.786 33.121 32.500 -0.275 0.000 0.855 183 K HN 0.397 nan 8.250 nan 0.000 0.524 184 A N -0.017 122.656 122.820 -0.246 0.000 2.026 184 A HA 0.195 4.516 4.320 0.000 0.000 0.201 184 A C 0.634 178.064 177.584 -0.257 0.000 1.318 184 A CA -0.004 51.871 52.037 -0.270 0.000 0.857 184 A CB 0.231 18.975 19.000 -0.426 0.000 0.939 184 A HN 0.101 nan 8.150 nan 0.000 0.476 185 R N 1.264 121.596 120.500 -0.280 0.000 2.202 185 R HA 0.348 4.688 4.340 0.000 0.000 0.334 185 R C -2.009 174.257 176.300 -0.056 0.000 1.036 185 R CA -1.199 54.815 56.100 -0.143 0.000 0.878 185 R CB 0.864 31.135 30.300 -0.050 0.000 1.067 185 R HN 0.251 nan 8.270 nan 0.000 0.457 186 P HA 0.192 nan 4.420 nan 0.000 0.277 186 P C -0.547 176.711 177.300 -0.069 0.000 1.260 186 P CA 0.021 63.095 63.100 -0.044 0.000 0.878 186 P CB 1.103 32.789 31.700 -0.023 0.000 1.319 187 S N -0.603 115.051 115.700 -0.077 0.000 2.552 187 S HA 0.315 4.785 4.470 0.000 0.000 0.272 187 S C 0.425 174.973 174.600 -0.087 0.000 1.150 187 S CA -0.638 57.509 58.200 -0.087 0.000 0.849 187 S CB 1.699 64.851 63.200 -0.080 0.000 1.113 187 S HN -0.086 nan 8.310 nan 0.000 0.458 188 R N 1.441 121.888 120.500 -0.088 0.000 2.235 188 R HA 0.192 4.532 4.340 0.000 0.000 0.213 188 R C 1.519 177.782 176.300 -0.060 0.000 1.059 188 R CA 0.902 56.959 56.100 -0.070 0.000 0.997 188 R CB 0.005 30.276 30.300 -0.049 0.000 0.884 188 R HN 0.497 nan 8.270 nan 0.000 0.462 189 R N -0.366 120.088 120.500 -0.077 0.000 2.427 189 R HA 0.175 4.515 4.340 0.000 0.000 0.262 189 R C 1.263 177.514 176.300 -0.081 0.000 0.943 189 R CA 0.445 56.487 56.100 -0.096 0.000 1.081 189 R CB 0.354 30.559 30.300 -0.158 0.000 1.166 189 R HN 0.222 nan 8.270 nan 0.000 0.534 190 A N -0.204 122.588 122.820 -0.047 0.000 1.877 190 A HA -0.153 4.167 4.320 0.000 0.000 0.216 190 A C 1.977 179.589 177.584 0.047 0.000 1.186 190 A CA 1.997 54.023 52.037 -0.018 0.000 0.620 190 A CB -0.575 18.415 19.000 -0.017 0.000 0.822 190 A HN 0.294 nan 8.150 nan 0.000 0.443 191 T N -3.722 110.874 114.554 0.071 0.000 3.100 191 T HA 0.018 4.368 4.350 0.000 0.000 0.253 191 T C 0.578 175.416 174.700 0.229 0.000 1.118 191 T CA 0.764 62.936 62.100 0.121 0.000 1.058 191 T CB -0.426 68.494 68.868 0.087 0.000 0.953 191 T HN 0.618 nan 8.240 nan 0.000 0.515 192 W N 1.153 122.451 121.300 -0.005 0.000 2.560 192 W HA -0.259 4.401 4.660 0.000 0.000 0.279 192 W C 0.561 177.079 176.519 -0.001 0.000 1.090 192 W CA 1.051 58.395 57.345 -0.003 0.000 0.535 192 W CB -1.756 27.704 29.460 -0.001 0.000 2.121 192 W HN 0.436 nan 8.180 nan 0.000 1.314 193 K N 0.429 120.955 120.400 0.210 0.000 3.035 193 K HA -0.270 4.051 4.320 0.000 0.000 0.262 193 K C 0.649 177.303 176.600 0.091 0.000 1.024 193 K CA 2.095 58.458 56.287 0.126 0.000 0.748 193 K CB -1.097 31.464 32.500 0.102 0.000 1.247 193 K HN 0.623 nan 8.250 nan 0.000 0.482 194 R N 0.000 120.549 120.500 0.082 0.000 2.786 194 R HA 0.000 4.340 4.340 0.000 0.000 0.208 194 R CA 0.000 56.123 56.100 0.038 0.000 0.921 194 R CB 0.000 30.307 30.300 0.012 0.000 0.687 194 R HN 0.000 nan 8.270 nan 0.000 0.535