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 1o65_1_C DATA FIRST_RESID 3 DATA SEQUENCE KFLVEREQMR YPVDVYTGKX XXXXXXXXXX IAKIQVDGEL MLTELGLEGD DATA SEQUENCE EQXXXXXXXG PDRALCHYPR EHYLYWAREF PEQAELFVAP AFGENLSTDG DATA SEQUENCE LTESNVYMGD IFRWGEALIQ VSQPRSPCYK LNYHFDISDI AQLMQNTGKV DATA SEQUENCE GWLYSVIAPG KVSADAPLEL VSRVSDVTVQ EAAAIAWHMP FDDDQYHRLL DATA SEQUENCE SAAGLSKSWT RTMQKRRLSG KIEDFSRRLW GKEGG 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.352 176.600 -0.413 0.000 0.988 3 K CA 0.000 56.110 56.287 -0.295 0.000 0.838 3 K CB 0.000 32.291 32.500 -0.348 0.000 1.064 4 F N 1.098 120.999 119.950 -0.082 0.000 2.344 4 F HA 0.446 4.973 4.527 -0.000 0.000 0.344 4 F C 1.860 177.604 175.800 -0.092 0.000 1.140 4 F CA -0.381 57.553 58.000 -0.111 0.000 1.256 4 F CB 0.958 39.876 39.000 -0.136 0.000 1.573 4 F HN 0.188 nan 8.300 nan 0.000 0.547 5 L N 0.729 121.974 121.223 0.037 0.000 2.478 5 L HA 0.008 4.348 4.340 -0.000 0.000 0.223 5 L C 1.980 178.858 176.870 0.014 0.000 1.140 5 L CA 1.475 56.324 54.840 0.016 0.000 0.842 5 L CB -1.108 40.944 42.059 -0.010 0.000 0.953 5 L HN 0.522 nan 8.230 nan 0.000 0.452 6 V N -0.414 119.511 119.914 0.019 0.000 2.453 6 V HA -0.362 3.758 4.120 -0.000 0.000 0.252 6 V C 2.562 178.648 176.094 -0.014 0.000 1.068 6 V CA 2.707 65.009 62.300 0.003 0.000 1.070 6 V CB -0.260 31.558 31.823 -0.009 0.000 0.664 6 V HN 0.838 nan 8.190 nan 0.000 0.461 7 E N -0.456 119.731 120.200 -0.023 0.000 2.110 7 E HA -0.207 4.143 4.350 -0.000 0.000 0.193 7 E C 2.167 178.754 176.600 -0.023 0.000 0.988 7 E CA 1.127 57.502 56.400 -0.041 0.000 0.804 7 E CB -0.117 29.553 29.700 -0.050 0.000 0.745 7 E HN 0.510 nan 8.360 nan 0.000 0.458 8 R N 0.448 120.942 120.500 -0.010 0.000 2.319 8 R HA 0.000 4.340 4.340 -0.000 0.000 0.204 8 R C 1.248 177.543 176.300 -0.008 0.000 0.954 8 R CA 0.277 56.372 56.100 -0.008 0.000 1.066 8 R CB 0.236 30.533 30.300 -0.005 0.000 0.991 8 R HN -0.018 nan 8.270 nan 0.000 0.486 9 E N 0.590 120.785 120.200 -0.008 0.000 2.474 9 E HA -0.004 4.346 4.350 -0.000 0.000 0.195 9 E C -0.431 176.159 176.600 -0.016 0.000 1.039 9 E CA 0.047 56.442 56.400 -0.009 0.000 0.881 9 E CB 0.148 29.846 29.700 -0.003 0.000 0.970 9 E HN 0.100 nan 8.360 nan 0.000 0.486 10 Q N 0.753 120.545 119.800 -0.013 0.000 2.423 10 Q HA -0.209 4.131 4.340 -0.000 0.000 0.332 10 Q C -0.632 175.347 176.000 -0.033 0.000 1.355 10 Q CA 0.270 56.066 55.803 -0.013 0.000 0.947 10 Q CB -1.055 27.676 28.738 -0.010 0.000 1.189 10 Q HN 0.304 nan 8.270 nan 0.000 0.418 11 M N 0.998 120.580 119.600 -0.029 0.000 2.303 11 M HA 0.092 4.572 4.480 -0.000 0.000 0.350 11 M C 0.418 176.620 176.300 -0.165 0.000 1.518 11 M CA 1.456 56.687 55.300 -0.114 0.000 1.070 11 M CB -0.178 32.456 32.600 0.056 0.000 1.910 11 M HN 0.145 nan 8.290 nan 0.000 0.458 12 R N 3.445 123.717 120.500 -0.380 0.000 2.621 12 R HA 0.613 4.953 4.340 -0.000 0.000 0.292 12 R C -1.564 174.466 176.300 -0.450 0.000 0.969 12 R CA -0.551 55.413 56.100 -0.227 0.000 0.887 12 R CB 1.809 32.061 30.300 -0.080 0.000 1.180 12 R HN 0.484 nan 8.270 nan 0.000 0.450 13 Y N 1.744 122.104 120.300 0.100 0.000 2.329 13 Y HA 0.335 4.885 4.550 -0.000 0.000 0.328 13 Y C -2.262 173.659 175.900 0.034 0.000 0.992 13 Y CA -2.772 55.372 58.100 0.073 0.000 1.151 13 Y CB 1.791 40.305 38.460 0.090 0.000 1.150 13 Y HN 0.388 nan 8.280 nan 0.000 0.450 14 P HA 0.091 nan 4.420 nan 0.000 0.269 14 P C -1.053 176.285 177.300 0.064 0.000 1.209 14 P CA -0.068 63.087 63.100 0.093 0.000 0.776 14 P CB 1.112 32.858 31.700 0.077 0.000 0.876 15 V N 3.014 122.938 119.914 0.017 0.000 2.686 15 V HA 0.315 4.435 4.120 -0.000 0.000 0.306 15 V C -1.305 174.765 176.094 -0.040 0.000 1.065 15 V CA -0.718 61.546 62.300 -0.061 0.000 0.894 15 V CB 2.041 33.711 31.823 -0.255 0.000 1.004 15 V HN 0.345 nan 8.190 nan 0.000 0.424 16 D N 4.555 124.931 120.400 -0.041 0.000 2.256 16 D HA 0.504 5.144 4.640 -0.000 0.000 0.250 16 D C -0.365 175.845 176.300 -0.151 0.000 1.093 16 D CA 0.164 54.103 54.000 -0.100 0.000 0.882 16 D CB 2.049 42.819 40.800 -0.050 0.000 1.185 16 D HN 0.385 nan 8.370 nan 0.000 0.437 17 V N 2.758 122.528 119.914 -0.239 0.000 2.513 17 V HA 0.423 4.543 4.120 -0.000 0.000 0.299 17 V C -0.855 175.037 176.094 -0.337 0.000 1.035 17 V CA -0.722 61.507 62.300 -0.119 0.000 0.889 17 V CB 1.022 32.897 31.823 0.087 0.000 0.988 17 V HN 0.396 nan 8.190 nan 0.000 0.440 18 Y N 1.290 121.613 120.300 0.038 0.000 2.457 18 Y HA 0.655 5.205 4.550 -0.000 0.000 0.343 18 Y C 0.211 176.129 175.900 0.031 0.000 0.994 18 Y CA -0.553 57.564 58.100 0.028 0.000 1.031 18 Y CB 2.469 40.938 38.460 0.017 0.000 1.246 18 Y HN 0.601 nan 8.280 nan 0.000 0.449 19 T N 1.523 116.173 114.554 0.161 0.000 2.900 19 T HA 0.860 5.210 4.350 -0.000 0.000 0.295 19 T C -0.680 174.067 174.700 0.078 0.000 1.044 19 T CA -0.549 61.611 62.100 0.100 0.000 0.995 19 T CB 1.284 70.190 68.868 0.064 0.000 1.072 19 T HN 0.959 nan 8.240 nan 0.000 0.473 20 G N 2.781 111.611 108.800 0.051 0.000 2.753 20 G HA2 0.637 4.597 3.960 -0.000 0.000 0.297 20 G HA3 0.637 4.597 3.960 -0.000 0.000 0.297 20 G C -1.728 173.180 174.900 0.014 0.000 1.430 20 G CA -0.545 44.572 45.100 0.029 0.000 1.040 20 G HN 0.789 nan 8.290 nan 0.000 0.530 34 A N 2.538 125.325 122.820 -0.055 0.000 2.328 34 A HA 0.702 5.022 4.320 -0.000 0.000 0.284 34 A C 0.655 178.227 177.584 -0.020 0.000 1.160 34 A CA -0.466 51.541 52.037 -0.050 0.000 0.818 34 A CB 0.228 19.183 19.000 -0.074 0.000 1.087 34 A HN 0.761 nan 8.150 nan 0.000 0.504 35 K N 0.980 121.372 120.400 -0.014 0.000 2.561 35 K HA 0.045 4.365 4.320 -0.000 0.000 0.280 35 K C -0.639 176.031 176.600 0.116 0.000 0.975 35 K CA 0.655 56.970 56.287 0.046 0.000 1.024 35 K CB 0.327 32.862 32.500 0.059 0.000 0.883 35 K HN 0.582 nan 8.250 nan 0.000 0.496 36 I N 1.656 122.316 120.570 0.149 0.000 2.693 36 I HA 0.034 4.204 4.170 -0.000 0.000 0.303 36 I C -0.002 176.230 176.117 0.191 0.000 1.025 36 I CA -0.546 60.859 61.300 0.175 0.000 1.086 36 I CB 1.723 39.770 38.000 0.078 0.000 1.268 36 I HN 0.437 nan 8.210 nan 0.000 0.440 37 Q N 3.324 123.208 119.800 0.140 0.000 2.326 37 Q HA 0.121 4.461 4.340 -0.000 0.000 0.314 37 Q C -1.157 174.782 176.000 -0.101 0.000 1.091 37 Q CA 0.469 56.181 55.803 -0.153 0.000 0.974 37 Q CB 0.797 29.464 28.738 -0.118 0.000 1.220 37 Q HN 0.447 nan 8.270 nan 0.000 0.398 38 V N 4.100 123.919 119.914 -0.159 0.000 2.495 38 V HA 0.359 4.479 4.120 -0.000 0.000 0.298 38 V C -0.195 175.855 176.094 -0.073 0.000 1.031 38 V CA -0.657 61.596 62.300 -0.078 0.000 0.871 38 V CB 2.078 33.874 31.823 -0.046 0.000 0.988 38 V HN 0.689 nan 8.190 nan 0.000 0.432 39 D N 2.469 122.843 120.400 -0.044 0.000 2.433 39 D HA 0.662 5.302 4.640 -0.000 0.000 0.236 39 D C 0.414 176.699 176.300 -0.025 0.000 1.026 39 D CA 0.673 54.653 54.000 -0.033 0.000 0.884 39 D CB 2.363 43.146 40.800 -0.027 0.000 1.384 39 D HN 0.920 nan 8.370 nan 0.000 0.477 40 G N 1.579 110.368 108.800 -0.020 0.000 2.642 40 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.231 40 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.231 40 G C -0.503 174.373 174.900 -0.040 0.000 1.338 40 G CA -0.567 44.518 45.100 -0.025 0.000 0.883 40 G HN 0.551 nan 8.290 nan 0.000 0.570 41 E N -0.251 119.917 120.200 -0.053 0.000 2.319 41 E HA 0.670 5.020 4.350 -0.000 0.000 0.268 41 E C 0.492 177.041 176.600 -0.086 0.000 1.050 41 E CA -0.110 56.239 56.400 -0.085 0.000 0.878 41 E CB 1.368 31.016 29.700 -0.086 0.000 1.066 41 E HN 0.941 nan 8.360 nan 0.000 0.406 42 L N -2.117 119.030 121.223 -0.126 0.000 2.622 42 L HA 0.572 4.912 4.340 -0.000 0.000 0.258 42 L C -0.969 175.811 176.870 -0.152 0.000 0.996 42 L CA -1.289 53.484 54.840 -0.111 0.000 0.858 42 L CB 1.560 43.571 42.059 -0.081 0.000 1.449 42 L HN 0.369 nan 8.230 nan 0.000 0.411 43 M N 2.665 122.200 119.600 -0.108 0.000 2.233 43 M HA 0.399 4.879 4.480 -0.000 0.000 0.355 43 M C -0.883 175.355 176.300 -0.103 0.000 1.191 43 M CA -0.423 54.810 55.300 -0.110 0.000 1.101 43 M CB 1.500 34.058 32.600 -0.070 0.000 1.592 43 M HN 0.648 nan 8.290 nan 0.000 0.461 44 L N 5.222 126.369 121.223 -0.126 0.000 2.262 44 L HA 0.420 4.760 4.340 -0.000 0.000 0.288 44 L C 0.246 177.099 176.870 -0.028 0.000 1.035 44 L CA 0.001 54.797 54.840 -0.074 0.000 0.820 44 L CB 0.928 42.922 42.059 -0.108 0.000 1.204 44 L HN 0.830 nan 8.230 nan 0.000 0.424 45 T N -0.008 114.546 114.554 -0.001 0.000 2.884 45 T HA 0.339 4.689 4.350 -0.000 0.000 0.277 45 T C 0.809 175.528 174.700 0.031 0.000 0.976 45 T CA -0.434 61.672 62.100 0.009 0.000 0.956 45 T CB 0.770 69.644 68.868 0.010 0.000 1.113 45 T HN 0.657 nan 8.240 nan 0.000 0.554 46 E N -0.278 119.941 120.200 0.032 0.000 2.265 46 E HA -0.007 4.343 4.350 -0.000 0.000 0.196 46 E C 1.691 178.322 176.600 0.052 0.000 0.996 46 E CA 0.655 57.082 56.400 0.044 0.000 0.832 46 E CB -0.214 29.509 29.700 0.038 0.000 0.756 46 E HN 0.530 nan 8.360 nan 0.000 0.491 47 L N -0.955 120.295 121.223 0.045 0.000 2.513 47 L HA 0.218 4.558 4.340 -0.000 0.000 0.222 47 L C 1.036 177.940 176.870 0.057 0.000 1.096 47 L CA 0.172 55.041 54.840 0.048 0.000 0.857 47 L CB 0.596 42.677 42.059 0.037 0.000 1.026 47 L HN 0.089 nan 8.230 nan 0.000 0.469 48 G N -0.563 108.272 108.800 0.058 0.000 2.356 48 G HA2 0.109 4.068 3.960 -0.000 0.000 0.288 48 G HA3 0.109 4.068 3.960 -0.000 0.000 0.288 48 G C -1.408 173.525 174.900 0.055 0.000 1.302 48 G CA -1.021 44.121 45.100 0.070 0.000 0.887 48 G HN -0.148 nan 8.290 nan 0.000 0.521 49 L N 1.342 122.605 121.223 0.068 0.000 2.453 49 L HA 0.289 4.629 4.340 -0.000 0.000 0.272 49 L C 1.295 178.181 176.870 0.025 0.000 1.182 49 L CA -0.381 54.487 54.840 0.047 0.000 0.858 49 L CB 0.724 42.832 42.059 0.081 0.000 1.120 49 L HN 0.784 nan 8.230 nan 0.000 0.474 50 E N 2.240 122.441 120.200 0.002 0.000 2.465 50 E HA 0.204 4.554 4.350 -0.000 0.000 0.260 50 E C 0.902 177.505 176.600 0.005 0.000 0.980 50 E CA 0.226 56.625 56.400 -0.001 0.000 0.927 50 E CB 0.326 30.017 29.700 -0.015 0.000 0.934 50 E HN 0.821 nan 8.360 nan 0.000 0.459 51 G N 2.442 111.247 108.800 0.008 0.000 2.141 51 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.242 51 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.242 51 G C -0.064 174.846 174.900 0.018 0.000 0.982 51 G CA 0.262 45.368 45.100 0.009 0.000 0.662 51 G HN 0.729 nan 8.290 nan 0.000 0.527 52 D N -0.559 119.856 120.400 0.025 0.000 2.539 52 D HA 0.613 5.253 4.640 -0.000 0.000 0.276 52 D C 1.514 177.827 176.300 0.023 0.000 1.206 52 D CA 0.692 54.711 54.000 0.032 0.000 1.081 52 D CB 0.457 41.285 40.800 0.047 0.000 1.142 52 D HN 0.388 nan 8.370 nan 0.000 0.595 53 E N -1.260 118.953 120.200 0.021 0.000 2.382 53 E HA 0.329 4.679 4.350 -0.000 0.000 0.190 53 E C 0.529 177.139 176.600 0.017 0.000 1.125 53 E CA 0.950 57.358 56.400 0.013 0.000 0.929 53 E CB -0.963 28.740 29.700 0.005 0.000 1.053 53 E HN 0.516 nan 8.360 nan 0.000 0.475 63 P HA -0.053 nan 4.420 nan 0.000 0.218 63 P C 0.700 178.048 177.300 0.079 0.000 1.148 63 P CA 0.970 64.111 63.100 0.067 0.000 0.822 63 P CB 0.424 32.159 31.700 0.058 0.000 0.784 64 D N -0.130 120.314 120.400 0.074 0.000 2.371 64 D HA -0.062 4.578 4.640 -0.000 0.000 0.221 64 D C 1.243 177.590 176.300 0.078 0.000 0.986 64 D CA 0.673 54.718 54.000 0.074 0.000 0.899 64 D CB -0.053 40.786 40.800 0.066 0.000 0.902 64 D HN 0.467 nan 8.370 nan 0.000 0.530 65 R N -0.943 119.608 120.500 0.085 0.000 2.648 65 R HA 0.563 4.903 4.340 -0.000 0.000 0.341 65 R C 0.650 177.006 176.300 0.094 0.000 1.154 65 R CA -0.245 55.906 56.100 0.085 0.000 1.228 65 R CB 0.049 30.393 30.300 0.073 0.000 1.311 65 R HN -0.175 nan 8.270 nan 0.000 0.659 66 A N 0.921 123.809 122.820 0.115 0.000 2.014 66 A HA 0.214 4.534 4.320 -0.000 0.000 0.218 66 A C 0.705 178.367 177.584 0.131 0.000 1.163 66 A CA 0.639 52.744 52.037 0.113 0.000 0.652 66 A CB 0.187 19.258 19.000 0.119 0.000 0.808 66 A HN 0.406 nan 8.150 nan 0.000 0.449 67 L N -1.152 120.176 121.223 0.175 0.000 2.408 67 L HA 0.397 4.737 4.340 -0.000 0.000 0.268 67 L C -1.007 175.975 176.870 0.187 0.000 0.986 67 L CA -0.801 54.159 54.840 0.201 0.000 0.820 67 L CB 2.216 44.440 42.059 0.276 0.000 1.303 67 L HN 0.221 nan 8.230 nan 0.000 0.411 68 C N 2.163 121.525 119.300 0.104 0.000 2.355 68 C HA 0.591 5.051 4.460 -0.000 0.000 0.332 68 C C -0.415 174.553 174.990 -0.037 0.000 1.255 68 C CA -0.304 58.728 59.018 0.023 0.000 1.792 68 C CB 0.703 28.452 27.740 0.014 0.000 2.300 68 C HN 0.884 nan 8.230 nan 0.000 0.515 69 H N 2.573 121.434 119.070 -0.348 0.000 2.538 69 H HA 0.587 5.143 4.556 -0.000 0.000 0.353 69 H C -1.850 173.147 175.328 -0.551 0.000 1.109 69 H CA -0.410 55.296 56.048 -0.571 0.000 1.192 69 H CB 1.355 30.382 29.762 -1.225 0.000 1.555 69 H HN 0.750 nan 8.280 nan 0.000 0.518 70 Y N 5.409 125.543 120.300 -0.277 0.000 2.386 70 Y HA 0.318 4.868 4.550 -0.000 0.000 0.334 70 Y C -2.745 173.080 175.900 -0.125 0.000 1.002 70 Y CA -2.728 55.249 58.100 -0.205 0.000 1.068 70 Y CB 1.786 40.187 38.460 -0.098 0.000 1.203 70 Y HN 0.596 nan 8.280 nan 0.000 0.443 71 P HA 0.200 nan 4.420 nan 0.000 0.271 71 P C 0.188 177.251 177.300 -0.395 0.000 1.226 71 P CA 0.033 62.845 63.100 -0.479 0.000 0.765 71 P CB 0.981 32.201 31.700 -0.800 0.000 0.835 72 R N 2.787 123.245 120.500 -0.071 0.000 2.152 72 R HA -0.178 4.162 4.340 -0.000 0.000 0.232 72 R C 1.487 177.833 176.300 0.078 0.000 1.117 72 R CA 1.611 57.807 56.100 0.161 0.000 0.981 72 R CB -0.372 30.048 30.300 0.200 0.000 0.870 72 R HN 0.422 nan 8.270 nan 0.000 0.451 73 E N -1.082 119.049 120.200 -0.116 0.000 2.130 73 E HA -0.225 4.125 4.350 -0.000 0.000 0.196 73 E C 1.535 178.093 176.600 -0.070 0.000 0.998 73 E CA 1.893 58.225 56.400 -0.113 0.000 0.806 73 E CB -0.188 29.379 29.700 -0.222 0.000 0.738 73 E HN 0.642 nan 8.360 nan 0.000 0.459 74 H N -1.894 117.077 119.070 -0.166 0.000 2.457 74 H HA -0.082 4.474 4.556 -0.000 0.000 0.294 74 H C 1.287 176.594 175.328 -0.034 0.000 1.064 74 H CA 0.708 56.608 56.048 -0.247 0.000 1.330 74 H CB 0.040 29.584 29.762 -0.363 0.000 1.395 74 H HN 0.183 nan 8.280 nan 0.000 0.541 75 Y N 0.112 120.679 120.300 0.445 0.000 2.256 75 Y HA -0.190 4.360 4.550 -0.000 0.000 0.288 75 Y C 2.205 178.268 175.900 0.270 0.000 1.155 75 Y CA 0.555 58.950 58.100 0.493 0.000 1.203 75 Y CB -0.338 38.391 38.460 0.450 0.000 0.980 75 Y HN 0.181 nan 8.280 nan 0.000 0.530 76 L N -1.483 119.916 121.223 0.294 0.000 2.093 76 L HA -0.220 4.120 4.340 -0.000 0.000 0.208 76 L C 2.231 179.138 176.870 0.062 0.000 1.085 76 L CA 1.566 56.503 54.840 0.162 0.000 0.755 76 L CB -1.263 40.865 42.059 0.115 0.000 0.904 76 L HN 0.310 nan 8.230 nan 0.000 0.435 77 Y N -1.470 118.739 120.300 -0.151 0.000 2.145 77 Y HA -0.286 4.264 4.550 -0.000 0.000 0.286 77 Y C 2.194 177.878 175.900 -0.361 0.000 1.145 77 Y CA 1.716 59.608 58.100 -0.346 0.000 1.148 77 Y CB -0.509 37.585 38.460 -0.610 0.000 0.981 77 Y HN 0.168 nan 8.280 nan 0.000 0.507 78 W N -0.001 121.282 121.300 -0.029 0.000 2.355 78 W HA -0.162 4.498 4.660 -0.000 0.000 0.309 78 W C 2.723 178.957 176.519 -0.476 0.000 1.206 78 W CA 1.185 58.236 57.345 -0.489 0.000 1.284 78 W CB -0.779 27.986 29.460 -1.159 0.000 1.145 78 W HN 0.120 nan 8.180 nan 0.000 0.502 79 A N 0.889 123.728 122.820 0.032 0.000 1.940 79 A HA -0.209 4.111 4.320 -0.000 0.000 0.219 79 A C 1.906 179.527 177.584 0.061 0.000 1.176 79 A CA 1.846 53.985 52.037 0.169 0.000 0.631 79 A CB -0.714 18.430 19.000 0.241 0.000 0.814 79 A HN 0.325 nan 8.150 nan 0.000 0.446 80 R N -0.580 119.883 120.500 -0.061 0.000 2.075 80 R HA -0.058 4.282 4.340 -0.000 0.000 0.232 80 R C 2.058 178.229 176.300 -0.214 0.000 1.126 80 R CA 1.257 57.281 56.100 -0.127 0.000 0.963 80 R CB -0.197 29.993 30.300 -0.183 0.000 0.858 80 R HN 0.455 nan 8.270 nan 0.000 0.435 81 E N -0.102 119.886 120.200 -0.354 0.000 2.106 81 E HA -0.092 4.257 4.350 -0.000 0.000 0.192 81 E C 0.013 176.288 176.600 -0.542 0.000 0.984 81 E CA 1.080 57.186 56.400 -0.489 0.000 0.806 81 E CB 0.173 29.521 29.700 -0.586 0.000 0.750 81 E HN 0.229 nan 8.360 nan 0.000 0.458 82 F N 0.192 120.132 119.950 -0.017 0.000 2.523 82 F HA 0.257 4.784 4.527 -0.000 0.000 0.322 82 F C -1.751 174.132 175.800 0.138 0.000 1.361 82 F CA -2.091 55.970 58.000 0.100 0.000 1.151 82 F CB 1.519 40.666 39.000 0.244 0.000 1.391 82 F HN -0.107 nan 8.300 nan 0.000 0.566 83 P HA -0.182 nan 4.420 nan 0.000 0.219 83 P C 1.374 178.779 177.300 0.175 0.000 1.146 83 P CA 1.412 64.603 63.100 0.151 0.000 0.808 83 P CB 0.390 32.133 31.700 0.071 0.000 0.779 84 E N -0.182 120.132 120.200 0.190 0.000 2.106 84 E HA -0.139 4.211 4.350 -0.000 0.000 0.192 84 E C 1.232 177.933 176.600 0.169 0.000 0.984 84 E CA 1.125 57.619 56.400 0.157 0.000 0.806 84 E CB -0.432 29.357 29.700 0.148 0.000 0.750 84 E HN 0.404 nan 8.360 nan 0.000 0.458 85 Q N -0.326 119.627 119.800 0.254 0.000 2.211 85 Q HA 0.312 4.652 4.340 -0.000 0.000 0.231 85 Q C 1.259 177.444 176.000 0.307 0.000 0.865 85 Q CA 0.241 56.167 55.803 0.205 0.000 0.997 85 Q CB 0.730 29.564 28.738 0.162 0.000 1.101 85 Q HN 0.189 nan 8.270 nan 0.000 0.468 86 A N 1.304 124.314 122.820 0.316 0.000 1.940 86 A HA -0.290 4.029 4.320 -0.000 0.000 0.219 86 A C 1.926 179.664 177.584 0.257 0.000 1.176 86 A CA 1.839 54.088 52.037 0.354 0.000 0.631 86 A CB -0.311 18.826 19.000 0.228 0.000 0.814 86 A HN 0.622 nan 8.150 nan 0.000 0.446 87 E N 0.162 120.439 120.200 0.130 0.000 2.265 87 E HA -0.120 4.230 4.350 -0.000 0.000 0.196 87 E C 1.603 178.194 176.600 -0.014 0.000 0.996 87 E CA 1.138 57.568 56.400 0.051 0.000 0.832 87 E CB -0.477 29.233 29.700 0.017 0.000 0.756 87 E HN 0.635 nan 8.360 nan 0.000 0.491 88 L N -0.231 120.947 121.223 -0.075 0.000 2.395 88 L HA 0.078 4.418 4.340 -0.000 0.000 0.218 88 L C 0.498 177.228 176.870 -0.233 0.000 1.130 88 L CA 0.125 54.833 54.840 -0.220 0.000 0.826 88 L CB -0.095 41.777 42.059 -0.312 0.000 0.941 88 L HN 0.030 nan 8.230 nan 0.000 0.451 89 F N 0.728 120.760 119.950 0.138 0.000 2.573 89 F HA 0.328 4.855 4.527 -0.000 0.000 0.349 89 F C -0.054 175.655 175.800 -0.152 0.000 1.213 89 F CA -0.232 57.881 58.000 0.188 0.000 1.300 89 F CB 0.194 39.447 39.000 0.423 0.000 1.661 89 F HN -0.323 nan 8.300 nan 0.000 0.616 90 V N 1.411 121.113 119.914 -0.355 0.000 2.686 90 V HA 0.674 4.794 4.120 -0.000 0.000 0.306 90 V C 0.006 175.678 176.094 -0.703 0.000 1.065 90 V CA -1.446 60.535 62.300 -0.531 0.000 0.894 90 V CB 1.880 33.586 31.823 -0.195 0.000 1.004 90 V HN 0.552 nan 8.190 nan 0.000 0.424 91 A N 6.771 129.175 122.820 -0.694 0.000 2.531 91 A HA 0.465 4.785 4.320 -0.000 0.000 0.236 91 A C -1.997 175.320 177.584 -0.445 0.000 1.062 91 A CA -0.360 51.474 52.037 -0.337 0.000 0.760 91 A CB -0.031 18.916 19.000 -0.088 0.000 0.995 91 A HN 0.632 nan 8.150 nan 0.000 0.501 92 P HA 0.367 nan 4.420 nan 0.000 0.201 92 P C 0.458 177.653 177.300 -0.175 0.000 1.874 92 P CA 0.133 62.994 63.100 -0.398 0.000 1.041 92 P CB 0.658 31.945 31.700 -0.688 0.000 1.827 93 A N 0.548 123.309 122.820 -0.099 0.000 2.024 93 A HA -0.153 4.167 4.320 -0.000 0.000 0.220 93 A C 1.240 178.585 177.584 -0.399 0.000 1.164 93 A CA 1.293 53.226 52.037 -0.173 0.000 0.643 93 A CB -1.253 17.708 19.000 -0.065 0.000 0.806 93 A HN 0.269 nan 8.150 nan 0.000 0.451 94 F N -0.866 119.016 119.950 -0.113 0.000 2.732 94 F HA 0.352 4.879 4.527 -0.000 0.000 0.303 94 F C 1.814 177.433 175.800 -0.301 0.000 1.110 94 F CA 0.558 58.369 58.000 -0.315 0.000 1.355 94 F CB 0.085 38.651 39.000 -0.722 0.000 1.081 94 F HN 0.358 nan 8.300 nan 0.000 0.565 95 G N 0.177 108.897 108.800 -0.134 0.000 2.157 95 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.248 95 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.248 95 G C 0.205 175.081 174.900 -0.041 0.000 0.979 95 G CA 0.172 45.207 45.100 -0.108 0.000 0.650 95 G HN 0.387 nan 8.290 nan 0.000 0.529 96 E N 0.650 120.841 120.200 -0.015 0.000 2.373 96 E HA 0.235 4.584 4.350 -0.000 0.000 0.267 96 E C 0.733 177.354 176.600 0.034 0.000 1.032 96 E CA 0.302 56.709 56.400 0.011 0.000 0.889 96 E CB 0.452 30.184 29.700 0.053 0.000 0.984 96 E HN 0.404 nan 8.360 nan 0.000 0.425 97 N N 1.434 120.162 118.700 0.046 0.000 2.368 97 N HA 0.108 4.848 4.740 -0.000 0.000 0.176 97 N C -0.206 175.352 175.510 0.080 0.000 1.021 97 N CA 0.357 53.470 53.050 0.105 0.000 0.888 97 N CB 0.222 38.763 38.487 0.088 0.000 0.995 97 N HN 0.333 nan 8.380 nan 0.000 0.437 98 L N 0.130 121.287 121.223 -0.110 0.000 2.333 98 L HA 0.487 4.827 4.340 -0.000 0.000 0.280 98 L C -0.636 175.974 176.870 -0.433 0.000 1.004 98 L CA -0.663 53.971 54.840 -0.342 0.000 0.820 98 L CB 1.943 43.615 42.059 -0.644 0.000 1.247 98 L HN -0.112 nan 8.230 nan 0.000 0.416 99 S N 1.927 117.519 115.700 -0.181 0.000 2.519 99 S HA 0.824 5.294 4.470 -0.000 0.000 0.309 99 S C -0.396 174.192 174.600 -0.020 0.000 1.100 99 S CA -0.312 57.878 58.200 -0.018 0.000 1.059 99 S CB 1.300 64.672 63.200 0.286 0.000 1.008 99 S HN 0.769 nan 8.310 nan 0.000 0.478 100 T N 1.124 115.692 114.554 0.024 0.000 2.812 100 T HA 0.608 4.958 4.350 -0.000 0.000 0.294 100 T C -1.652 173.107 174.700 0.100 0.000 1.159 100 T CA -0.877 61.272 62.100 0.082 0.000 1.008 100 T CB 1.572 70.521 68.868 0.135 0.000 1.289 100 T HN 0.431 nan 8.240 nan 0.000 0.514 101 D N -0.889 119.582 120.400 0.118 0.000 2.342 101 D HA 0.589 5.229 4.640 -0.000 0.000 0.243 101 D C 1.122 177.511 176.300 0.149 0.000 1.019 101 D CA 0.559 54.622 54.000 0.104 0.000 0.864 101 D CB 1.618 42.479 40.800 0.102 0.000 1.315 101 D HN 1.190 nan 8.370 nan 0.000 0.468 102 G N 1.067 109.934 108.800 0.111 0.000 2.176 102 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.253 102 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.253 102 G C 0.047 174.998 174.900 0.084 0.000 0.979 102 G CA -0.140 45.061 45.100 0.167 0.000 0.641 102 G HN 0.413 nan 8.290 nan 0.000 0.530 103 L N 1.839 123.054 121.223 -0.013 0.000 2.342 103 L HA 0.664 5.004 4.340 -0.000 0.000 0.276 103 L C 0.640 177.529 176.870 0.031 0.000 0.997 103 L CA -0.041 54.743 54.840 -0.094 0.000 0.838 103 L CB 1.968 43.931 42.059 -0.159 0.000 1.224 103 L HN 0.417 nan 8.230 nan 0.000 0.416 104 T N -2.060 112.457 114.554 -0.061 0.000 2.693 104 T HA 0.355 4.705 4.350 -0.000 0.000 0.278 104 T C 0.676 175.280 174.700 -0.161 0.000 0.994 104 T CA -0.698 61.386 62.100 -0.026 0.000 1.033 104 T CB 1.490 70.303 68.868 -0.092 0.000 1.342 104 T HN 0.352 nan 8.240 nan 0.000 0.538 105 E N 0.771 120.928 120.200 -0.072 0.000 2.204 105 E HA -0.028 4.322 4.350 -0.000 0.000 0.194 105 E C 2.108 178.537 176.600 -0.286 0.000 0.989 105 E CA 1.490 57.769 56.400 -0.202 0.000 0.824 105 E CB -0.201 29.470 29.700 -0.048 0.000 0.756 105 E HN 0.687 nan 8.360 nan 0.000 0.477 106 S N 0.429 116.006 115.700 -0.204 0.000 2.558 106 S HA -0.015 4.455 4.470 -0.000 0.000 0.217 106 S C 1.272 175.737 174.600 -0.224 0.000 0.975 106 S CA 0.472 58.546 58.200 -0.209 0.000 0.912 106 S CB -0.082 63.047 63.200 -0.119 0.000 0.776 106 S HN 0.314 nan 8.310 nan 0.000 0.526 107 N N 0.583 119.155 118.700 -0.214 0.000 2.170 107 N HA 0.119 4.859 4.740 -0.000 0.000 0.222 107 N C -0.687 174.740 175.510 -0.138 0.000 1.218 107 N CA -0.204 52.785 53.050 -0.103 0.000 0.889 107 N CB 0.418 38.900 38.487 -0.008 0.000 1.083 107 N HN 0.240 nan 8.380 nan 0.000 0.520 108 V N 1.961 121.635 119.914 -0.399 0.000 2.417 108 V HA 0.402 4.522 4.120 -0.000 0.000 0.291 108 V C -1.035 174.776 176.094 -0.473 0.000 1.024 108 V CA -0.686 61.329 62.300 -0.476 0.000 0.861 108 V CB 0.770 31.932 31.823 -1.102 0.000 0.985 108 V HN 0.023 nan 8.190 nan 0.000 0.436 109 Y N 3.617 123.722 120.300 -0.325 0.000 2.361 109 Y HA 0.508 5.058 4.550 -0.000 0.000 0.332 109 Y C 0.611 176.345 175.900 -0.275 0.000 1.101 109 Y CA -1.279 56.664 58.100 -0.263 0.000 1.137 109 Y CB 1.310 39.660 38.460 -0.184 0.000 1.207 109 Y HN 0.422 nan 8.280 nan 0.000 0.463 110 M N 2.233 121.740 119.600 -0.154 0.000 2.261 110 M HA 0.067 4.547 4.480 -0.000 0.000 0.350 110 M C 1.288 177.534 176.300 -0.090 0.000 1.343 110 M CA 1.130 56.333 55.300 -0.162 0.000 1.003 110 M CB -0.859 31.650 32.600 -0.152 0.000 1.848 110 M HN 1.037 nan 8.290 nan 0.000 0.456 111 G N 2.689 111.441 108.800 -0.081 0.000 2.217 111 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.246 111 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.246 111 G C -0.011 174.856 174.900 -0.055 0.000 0.990 111 G CA -0.038 45.029 45.100 -0.056 0.000 0.627 111 G HN 0.624 nan 8.290 nan 0.000 0.522 112 D N 0.647 121.011 120.400 -0.059 0.000 2.525 112 D HA 0.320 4.960 4.640 -0.000 0.000 0.235 112 D C 0.867 177.145 176.300 -0.037 0.000 1.137 112 D CA 0.637 54.560 54.000 -0.127 0.000 0.868 112 D CB 0.521 41.234 40.800 -0.145 0.000 1.180 112 D HN 0.415 nan 8.370 nan 0.000 0.465 113 I N 2.906 123.382 120.570 -0.155 0.000 2.378 113 I HA 0.261 4.431 4.170 -0.000 0.000 0.291 113 I C -0.393 175.655 176.117 -0.116 0.000 0.992 113 I CA -0.712 60.579 61.300 -0.015 0.000 1.154 113 I CB 0.799 38.788 38.000 -0.018 0.000 1.315 113 I HN 0.062 nan 8.210 nan 0.000 0.448 114 F N 4.764 124.760 119.950 0.076 0.000 2.469 114 F HA 0.516 5.043 4.527 -0.000 0.000 0.332 114 F C 0.490 176.341 175.800 0.085 0.000 1.103 114 F CA -0.710 57.335 58.000 0.075 0.000 0.979 114 F CB 1.388 40.422 39.000 0.056 0.000 1.137 114 F HN 0.363 nan 8.300 nan 0.000 0.463 115 R N 2.422 123.082 120.500 0.267 0.000 2.297 115 R HA 0.296 4.636 4.340 -0.000 0.000 0.308 115 R C -1.804 174.690 176.300 0.322 0.000 1.029 115 R CA -0.437 55.796 56.100 0.222 0.000 0.929 115 R CB 0.688 31.073 30.300 0.142 0.000 1.046 115 R HN 0.734 nan 8.270 nan 0.000 0.461 116 W N 6.615 127.951 121.300 0.059 0.000 2.631 116 W HA 0.403 5.063 4.660 -0.000 0.000 0.321 116 W C 0.083 176.611 176.519 0.016 0.000 1.004 116 W CA 0.031 57.396 57.345 0.033 0.000 1.291 116 W CB 0.682 30.135 29.460 -0.012 0.000 1.300 116 W HN 0.979 nan 8.180 nan 0.000 0.422 117 G N 4.161 112.999 108.800 0.063 0.000 2.596 117 G HA2 -0.384 3.576 3.960 -0.000 0.000 0.304 117 G HA3 -0.384 3.576 3.960 -0.000 0.000 0.304 117 G C 0.672 175.542 174.900 -0.051 0.000 1.189 117 G CA 0.972 46.016 45.100 -0.094 0.000 0.986 117 G HN 0.586 nan 8.290 nan 0.000 0.548 118 E N 1.547 121.686 120.200 -0.102 0.000 2.463 118 E HA 0.520 4.870 4.350 -0.000 0.000 0.193 118 E C 0.949 177.528 176.600 -0.035 0.000 1.041 118 E CA 0.264 56.632 56.400 -0.054 0.000 0.879 118 E CB 0.518 30.180 29.700 -0.062 0.000 0.997 118 E HN 0.737 nan 8.360 nan 0.000 0.478 119 A N 0.941 123.742 122.820 -0.032 0.000 2.299 119 A HA 0.717 5.037 4.320 -0.000 0.000 0.332 119 A C -0.743 176.897 177.584 0.094 0.000 1.131 119 A CA -0.565 51.482 52.037 0.017 0.000 0.844 119 A CB 0.852 19.847 19.000 -0.008 0.000 1.251 119 A HN 0.146 nan 8.150 nan 0.000 0.486 120 L N 1.567 122.847 121.223 0.095 0.000 2.376 120 L HA 0.587 4.927 4.340 -0.000 0.000 0.275 120 L C -0.577 176.372 176.870 0.132 0.000 0.987 120 L CA -0.337 54.574 54.840 0.117 0.000 0.828 120 L CB 1.482 43.590 42.059 0.082 0.000 1.249 120 L HN 0.765 nan 8.230 nan 0.000 0.409 121 I N 0.130 120.797 120.570 0.161 0.000 2.846 121 I HA 0.691 4.861 4.170 -0.000 0.000 0.307 121 I C -1.058 175.214 176.117 0.260 0.000 1.053 121 I CA -0.685 60.710 61.300 0.159 0.000 1.050 121 I CB 2.203 40.203 38.000 0.001 0.000 1.239 121 I HN 0.644 nan 8.210 nan 0.000 0.439 122 Q N 2.862 122.861 119.800 0.332 0.000 2.347 122 Q HA 0.506 4.845 4.340 -0.000 0.000 0.271 122 Q C -1.724 174.517 176.000 0.401 0.000 1.064 122 Q CA -0.856 55.148 55.803 0.334 0.000 0.800 122 Q CB 2.975 31.811 28.738 0.163 0.000 1.304 122 Q HN 0.718 nan 8.270 nan 0.000 0.438 123 V N 3.293 123.387 119.914 0.300 0.000 2.479 123 V HA 0.039 4.159 4.120 -0.000 0.000 0.281 123 V C 0.941 177.009 176.094 -0.043 0.000 1.031 123 V CA 0.981 63.300 62.300 0.032 0.000 1.038 123 V CB 0.903 32.639 31.823 -0.146 0.000 0.981 123 V HN 0.964 nan 8.190 nan 0.000 0.478 124 S N 3.142 118.795 115.700 -0.079 0.000 2.506 124 S HA 0.246 4.716 4.470 -0.000 0.000 0.219 124 S C 0.285 174.726 174.600 -0.264 0.000 1.031 124 S CA -0.137 57.998 58.200 -0.108 0.000 0.911 124 S CB 0.249 63.429 63.200 -0.033 0.000 0.812 124 S HN 0.916 nan 8.310 nan 0.000 0.497 125 Q N -0.840 118.732 119.800 -0.379 0.000 2.791 125 Q HA 0.466 4.806 4.340 -0.000 0.000 0.280 125 Q C -3.568 172.079 176.000 -0.588 0.000 0.928 125 Q CA -1.870 53.479 55.803 -0.757 0.000 0.819 125 Q CB 0.228 28.269 28.738 -1.162 0.000 1.552 125 Q HN -0.036 nan 8.270 nan 0.000 0.410 126 P HA 0.059 nan 4.420 nan 0.000 0.271 126 P C -0.897 176.367 177.300 -0.060 0.000 1.218 126 P CA -0.392 62.532 63.100 -0.292 0.000 0.780 126 P CB 0.559 32.078 31.700 -0.303 0.000 0.901 127 R N 2.048 122.626 120.500 0.129 0.000 2.543 127 R HA 0.202 4.542 4.340 -0.000 0.000 0.277 127 R C -0.326 176.190 176.300 0.359 0.000 1.074 127 R CA 0.274 56.480 56.100 0.178 0.000 1.076 127 R CB 0.025 30.394 30.300 0.114 0.000 0.993 127 R HN 0.376 nan 8.270 nan 0.000 0.459 128 S N 5.275 121.180 115.700 0.342 0.000 2.429 128 S HA 0.431 4.901 4.470 -0.000 0.000 0.302 128 S C -2.292 172.329 174.600 0.035 0.000 1.115 128 S CA -1.577 56.822 58.200 0.332 0.000 1.095 128 S CB 1.119 64.572 63.200 0.421 0.000 0.987 128 S HN 0.448 nan 8.310 nan 0.000 0.474 129 P HA 0.270 nan 4.420 nan 0.000 0.275 129 P C -0.781 176.431 177.300 -0.146 0.000 1.227 129 P CA -0.432 62.554 63.100 -0.190 0.000 0.781 129 P CB 0.397 31.908 31.700 -0.315 0.000 0.906 130 C N 4.360 123.600 119.300 -0.100 0.000 2.712 130 C HA 0.440 4.900 4.460 -0.000 0.000 0.308 130 C C 1.631 176.571 174.990 -0.084 0.000 1.201 130 C CA -0.649 58.329 59.018 -0.066 0.000 1.554 130 C CB -0.063 27.627 27.740 -0.084 0.000 2.117 130 C HN 0.795 nan 8.230 nan 0.000 0.480 131 Y N 2.571 122.831 120.300 -0.066 0.000 2.465 131 Y HA -0.005 4.545 4.550 -0.000 0.000 0.289 131 Y C 1.855 177.805 175.900 0.084 0.000 1.150 131 Y CA 1.806 59.878 58.100 -0.047 0.000 1.293 131 Y CB -0.727 37.737 38.460 0.007 0.000 0.977 131 Y HN 0.736 nan 8.280 nan 0.000 0.556 132 K N 0.071 120.153 120.400 -0.530 0.000 2.152 132 K HA -0.124 4.196 4.320 -0.000 0.000 0.206 132 K C 1.642 178.211 176.600 -0.051 0.000 1.048 132 K CA 1.389 57.493 56.287 -0.306 0.000 0.933 132 K CB -0.217 32.052 32.500 -0.386 0.000 0.721 132 K HN 0.253 nan 8.250 nan 0.000 0.447 133 L N 1.551 122.730 121.223 -0.073 0.000 2.141 133 L HA -0.165 4.175 4.340 -0.000 0.000 0.209 133 L C 1.604 178.524 176.870 0.084 0.000 1.094 133 L CA 1.526 56.366 54.840 -0.001 0.000 0.763 133 L CB -0.895 41.189 42.059 0.042 0.000 0.908 133 L HN 0.204 nan 8.230 nan 0.000 0.437 134 N N -0.999 117.715 118.700 0.022 0.000 2.104 134 N HA -0.233 4.507 4.740 -0.000 0.000 0.190 134 N C 1.948 177.421 175.510 -0.061 0.000 1.024 134 N CA 1.483 54.510 53.050 -0.039 0.000 0.853 134 N CB -0.484 37.944 38.487 -0.099 0.000 1.008 134 N HN 0.360 nan 8.380 nan 0.000 0.424 135 Y N 0.405 120.693 120.300 -0.020 0.000 2.163 135 Y HA -0.166 4.384 4.550 -0.000 0.000 0.288 135 Y C 2.654 178.481 175.900 -0.121 0.000 1.136 135 Y CA 1.560 59.630 58.100 -0.051 0.000 1.147 135 Y CB -0.836 37.590 38.460 -0.058 0.000 0.987 135 Y HN 0.246 nan 8.280 nan 0.000 0.509 136 H N -1.028 117.970 119.070 -0.119 0.000 2.321 136 H HA -0.233 4.323 4.556 -0.000 0.000 0.295 136 H C 1.301 176.282 175.328 -0.578 0.000 1.102 136 H CA 2.419 58.216 56.048 -0.418 0.000 1.266 136 H CB -0.389 28.975 29.762 -0.663 0.000 1.363 136 H HN 0.266 nan 8.280 nan 0.000 0.492 137 F N -0.647 119.199 119.950 -0.174 0.000 2.749 137 F HA 0.132 4.659 4.527 -0.000 0.000 0.300 137 F C 0.646 176.287 175.800 -0.266 0.000 1.103 137 F CA 0.618 58.426 58.000 -0.321 0.000 1.342 137 F CB 0.288 39.037 39.000 -0.418 0.000 1.098 137 F HN 0.108 nan 8.300 nan 0.000 0.586 138 D N 1.352 121.721 120.400 -0.051 0.000 2.699 138 D HA -0.226 4.414 4.640 -0.000 0.000 0.239 138 D C -0.563 175.704 176.300 -0.055 0.000 1.136 138 D CA 0.465 54.425 54.000 -0.066 0.000 0.668 138 D CB -1.185 39.574 40.800 -0.070 0.000 1.060 138 D HN 0.264 nan 8.370 nan 0.000 0.429 139 I N 0.704 121.235 120.570 -0.066 0.000 2.439 139 I HA 0.153 4.323 4.170 -0.000 0.000 0.285 139 I C 1.478 177.569 176.117 -0.044 0.000 1.021 139 I CA -0.267 60.978 61.300 -0.092 0.000 1.091 139 I CB 1.684 39.505 38.000 -0.298 0.000 1.242 139 I HN 0.112 nan 8.210 nan 0.000 0.439 140 S N 3.313 119.030 115.700 0.029 0.000 2.469 140 S HA -0.150 4.320 4.470 -0.000 0.000 0.238 140 S C 0.874 175.564 174.600 0.149 0.000 0.998 140 S CA 1.555 59.809 58.200 0.090 0.000 0.957 140 S CB -0.153 63.132 63.200 0.141 0.000 0.764 140 S HN 0.795 nan 8.310 nan 0.000 0.514 141 D N -0.624 119.841 120.400 0.107 0.000 2.673 141 D HA 0.162 4.802 4.640 -0.000 0.000 0.278 141 D C 0.895 177.159 176.300 -0.060 0.000 1.393 141 D CA -0.509 53.526 54.000 0.057 0.000 0.805 141 D CB -0.729 40.256 40.800 0.308 0.000 1.110 141 D HN 0.357 nan 8.370 nan 0.000 0.476 142 I N 1.679 122.177 120.570 -0.121 0.000 2.208 142 I HA -0.132 4.037 4.170 -0.000 0.000 0.245 142 I C 2.210 178.206 176.117 -0.202 0.000 1.097 142 I CA 1.582 62.767 61.300 -0.192 0.000 1.363 142 I CB -0.346 37.482 38.000 -0.287 0.000 1.051 142 I HN 0.146 nan 8.210 nan 0.000 0.413 143 A N -0.495 122.179 122.820 -0.244 0.000 1.883 143 A HA -0.305 4.015 4.320 -0.000 0.000 0.217 143 A C 2.299 179.689 177.584 -0.323 0.000 1.186 143 A CA 2.077 53.947 52.037 -0.277 0.000 0.624 143 A CB -0.884 17.936 19.000 -0.300 0.000 0.822 143 A HN 0.560 nan 8.150 nan 0.000 0.444 144 Q N -0.797 118.754 119.800 -0.415 0.000 2.050 144 Q HA -0.125 4.215 4.340 -0.000 0.000 0.202 144 Q C 1.811 177.768 176.000 -0.072 0.000 0.980 144 Q CA 1.532 57.158 55.803 -0.294 0.000 0.840 144 Q CB -0.466 28.112 28.738 -0.267 0.000 0.898 144 Q HN 0.414 nan 8.270 nan 0.000 0.424 145 L N -0.178 121.058 121.223 0.023 0.000 2.042 145 L HA -0.122 4.218 4.340 -0.000 0.000 0.210 145 L C 2.346 179.357 176.870 0.235 0.000 1.076 145 L CA 1.852 56.807 54.840 0.191 0.000 0.749 145 L CB -0.829 41.433 42.059 0.337 0.000 0.893 145 L HN 0.430 nan 8.230 nan 0.000 0.432 146 M N -1.554 118.116 119.600 0.117 0.000 2.175 146 M HA -0.239 4.241 4.480 -0.000 0.000 0.264 146 M C 2.275 178.559 176.300 -0.025 0.000 1.063 146 M CA 1.525 56.890 55.300 0.108 0.000 1.119 146 M CB -0.053 32.504 32.600 -0.073 0.000 1.377 146 M HN 0.367 nan 8.290 nan 0.000 0.415 147 Q N 0.014 119.717 119.800 -0.161 0.000 2.083 147 Q HA -0.173 4.167 4.340 -0.000 0.000 0.198 147 Q C 1.463 177.518 176.000 0.092 0.000 0.969 147 Q CA 1.424 57.052 55.803 -0.292 0.000 0.838 147 Q CB 0.076 28.439 28.738 -0.625 0.000 0.900 147 Q HN 0.447 nan 8.270 nan 0.000 0.436 148 N N 0.044 118.795 118.700 0.086 0.000 2.120 148 N HA -0.143 4.597 4.740 -0.000 0.000 0.188 148 N C 1.725 177.274 175.510 0.065 0.000 1.024 148 N CA 1.928 55.036 53.050 0.097 0.000 0.852 148 N CB -0.757 37.763 38.487 0.055 0.000 1.003 148 N HN 0.284 nan 8.380 nan 0.000 0.424 149 T N -1.205 113.381 114.554 0.054 0.000 2.942 149 T HA 0.088 4.438 4.350 -0.000 0.000 0.265 149 T C 1.166 175.872 174.700 0.011 0.000 1.062 149 T CA 1.457 63.522 62.100 -0.058 0.000 1.139 149 T CB -0.491 68.230 68.868 -0.246 0.000 0.883 149 T HN 0.446 nan 8.240 nan 0.000 0.468 150 G N 1.304 110.175 108.800 0.119 0.000 2.136 150 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.242 150 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.242 150 G C 0.121 175.002 174.900 -0.031 0.000 0.989 150 G CA 0.259 45.449 45.100 0.150 0.000 0.682 150 G HN 0.578 nan 8.290 nan 0.000 0.522 151 K N 0.694 120.979 120.400 -0.191 0.000 2.333 151 K HA 0.435 4.755 4.320 -0.000 0.000 0.241 151 K C 1.487 177.947 176.600 -0.234 0.000 1.193 151 K CA 0.277 56.219 56.287 -0.574 0.000 1.142 151 K CB 0.606 32.534 32.500 -0.953 0.000 1.731 151 K HN 0.598 nan 8.250 nan 0.000 0.344 152 V N -2.009 117.885 119.914 -0.033 0.000 3.604 152 V HA 0.340 4.459 4.120 -0.000 0.000 0.277 152 V C 0.806 177.011 176.094 0.184 0.000 1.399 152 V CA 0.229 62.602 62.300 0.123 0.000 1.034 152 V CB -0.356 31.570 31.823 0.171 0.000 0.824 152 V HN 0.642 nan 8.190 nan 0.000 0.439 153 G N 0.899 109.756 108.800 0.095 0.000 2.697 153 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.240 153 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.240 153 G C -0.589 174.401 174.900 0.150 0.000 1.346 153 G CA 0.530 45.605 45.100 -0.041 0.000 0.887 153 G HN 1.942 nan 8.290 nan 0.000 0.569 154 W N -2.620 118.614 121.300 -0.111 0.000 3.025 154 W HA 0.770 5.430 4.660 -0.000 0.000 0.343 154 W C -0.955 175.410 176.519 -0.257 0.000 1.246 154 W CA -1.514 55.688 57.345 -0.239 0.000 1.178 154 W CB 0.712 29.936 29.460 -0.395 0.000 1.463 154 W HN 0.561 nan 8.180 nan 0.000 0.578 155 L N 1.591 122.773 121.223 -0.069 0.000 2.322 155 L HA 0.617 4.957 4.340 -0.000 0.000 0.269 155 L C -1.059 175.735 176.870 -0.126 0.000 1.012 155 L CA -1.339 53.447 54.840 -0.090 0.000 0.815 155 L CB 1.201 43.248 42.059 -0.019 0.000 1.295 155 L HN 0.509 nan 8.230 nan 0.000 0.438 156 Y N -0.604 119.772 120.300 0.126 0.000 2.509 156 Y HA 0.453 5.003 4.550 -0.000 0.000 0.341 156 Y C 0.348 176.306 175.900 0.097 0.000 1.038 156 Y CA -0.817 57.364 58.100 0.136 0.000 1.089 156 Y CB 2.196 40.751 38.460 0.158 0.000 1.241 156 Y HN 0.531 nan 8.280 nan 0.000 0.468 157 S N 0.379 116.239 115.700 0.266 0.000 2.525 157 S HA 0.653 5.123 4.470 -0.000 0.000 0.290 157 S C -0.975 173.734 174.600 0.180 0.000 1.152 157 S CA -0.793 57.513 58.200 0.176 0.000 1.072 157 S CB 1.217 64.489 63.200 0.120 0.000 1.027 157 S HN 0.408 nan 8.310 nan 0.000 0.500 158 V N 4.731 124.729 119.914 0.139 0.000 2.427 158 V HA 0.139 4.259 4.120 -0.000 0.000 0.268 158 V C 0.955 177.106 176.094 0.093 0.000 1.046 158 V CA -0.466 61.905 62.300 0.118 0.000 0.970 158 V CB 0.264 32.145 31.823 0.098 0.000 1.001 158 V HN 0.887 nan 8.190 nan 0.000 0.476 159 I N 3.723 124.349 120.570 0.094 0.000 2.480 159 I HA 0.169 4.339 4.170 -0.000 0.000 0.251 159 I C 1.139 177.288 176.117 0.054 0.000 1.124 159 I CA 1.033 62.376 61.300 0.071 0.000 1.444 159 I CB -0.327 37.716 38.000 0.072 0.000 1.098 159 I HN 0.681 nan 8.210 nan 0.000 0.428 160 A N 2.756 125.610 122.820 0.055 0.000 2.442 160 A HA 0.605 4.925 4.320 -0.000 0.000 0.284 160 A C -2.625 174.977 177.584 0.029 0.000 1.058 160 A CA -1.024 51.035 52.037 0.037 0.000 0.738 160 A CB 1.016 20.034 19.000 0.030 0.000 1.242 160 A HN -0.121 nan 8.150 nan 0.000 0.421 161 P HA 0.491 nan 4.420 nan 0.000 0.272 161 P C 0.346 177.632 177.300 -0.023 0.000 1.223 161 P CA 0.450 63.550 63.100 0.000 0.000 0.784 161 P CB 1.506 33.206 31.700 0.001 0.000 0.923 162 G N 0.592 109.358 108.800 -0.057 0.000 2.338 162 G HA2 0.213 4.173 3.960 -0.000 0.000 0.295 162 G HA3 0.213 4.173 3.960 -0.000 0.000 0.295 162 G C -1.557 173.256 174.900 -0.145 0.000 1.461 162 G CA -0.886 44.164 45.100 -0.083 0.000 0.817 162 G HN 0.345 nan 8.290 nan 0.000 0.556 163 K N -0.125 120.190 120.400 -0.142 0.000 2.412 163 K HA 0.453 4.773 4.320 -0.000 0.000 0.281 163 K C 0.600 177.017 176.600 -0.306 0.000 1.027 163 K CA -0.088 56.087 56.287 -0.186 0.000 0.989 163 K CB 1.158 33.577 32.500 -0.136 0.000 0.935 163 K HN 0.717 nan 8.250 nan 0.000 0.475 164 V N -1.315 118.328 119.914 -0.452 0.000 3.164 164 V HA 0.832 4.952 4.120 -0.000 0.000 0.313 164 V C -0.478 175.281 176.094 -0.558 0.000 1.188 164 V CA -0.799 61.013 62.300 -0.813 0.000 1.058 164 V CB 1.867 32.682 31.823 -1.679 0.000 1.110 164 V HN 0.790 nan 8.190 nan 0.000 0.453 165 S N -1.090 114.296 115.700 -0.523 0.000 2.595 165 S HA 0.694 5.164 4.470 -0.000 0.000 0.270 165 S C 0.478 175.165 174.600 0.144 0.000 1.145 165 S CA 0.219 58.342 58.200 -0.129 0.000 0.825 165 S CB 1.121 64.267 63.200 -0.089 0.000 1.107 165 S HN 2.215 nan 8.310 nan 0.000 0.461 166 A N 0.994 123.882 122.820 0.114 0.000 2.066 166 A HA 0.124 4.444 4.320 -0.000 0.000 0.218 166 A C 1.230 178.886 177.584 0.120 0.000 1.157 166 A CA 1.447 53.565 52.037 0.135 0.000 0.670 166 A CB -0.533 18.490 19.000 0.039 0.000 0.804 166 A HN 0.804 nan 8.150 nan 0.000 0.453 167 D N 0.009 120.464 120.400 0.093 0.000 2.354 167 D HA 0.224 4.864 4.640 -0.000 0.000 0.209 167 D C 0.697 177.064 176.300 0.113 0.000 1.015 167 D CA 0.708 54.755 54.000 0.079 0.000 0.867 167 D CB 0.110 40.935 40.800 0.041 0.000 0.933 167 D HN 0.378 nan 8.370 nan 0.000 0.520 168 A N 2.748 125.673 122.820 0.174 0.000 2.289 168 A HA 0.448 4.768 4.320 -0.000 0.000 0.298 168 A C -2.299 175.503 177.584 0.364 0.000 1.208 168 A CA -1.130 51.045 52.037 0.229 0.000 0.845 168 A CB 0.794 19.890 19.000 0.160 0.000 1.125 168 A HN -0.101 nan 8.150 nan 0.000 0.517 169 P HA 0.348 nan 4.420 nan 0.000 0.278 169 P C -0.676 176.750 177.300 0.211 0.000 1.258 169 P CA -0.438 62.775 63.100 0.187 0.000 0.811 169 P CB 0.861 32.641 31.700 0.133 0.000 1.063 170 L N 1.454 122.738 121.223 0.102 0.000 2.319 170 L HA 0.261 4.601 4.340 -0.000 0.000 0.280 170 L C 0.780 177.885 176.870 0.391 0.000 1.099 170 L CA 0.084 55.008 54.840 0.140 0.000 0.828 170 L CB -0.003 42.002 42.059 -0.091 0.000 1.150 170 L HN 0.320 nan 8.230 nan 0.000 0.442 171 E N 3.601 124.047 120.200 0.409 0.000 2.165 171 E HA 0.308 4.658 4.350 -0.000 0.000 0.266 171 E C -0.981 175.793 176.600 0.289 0.000 0.889 171 E CA -0.915 55.675 56.400 0.317 0.000 0.756 171 E CB 2.508 32.319 29.700 0.183 0.000 1.131 171 E HN 0.279 nan 8.360 nan 0.000 0.411 172 L N 4.794 126.123 121.223 0.176 0.000 2.361 172 L HA 0.075 4.415 4.340 -0.000 0.000 0.278 172 L C 0.390 177.170 176.870 -0.150 0.000 1.113 172 L CA 0.375 55.064 54.840 -0.252 0.000 0.849 172 L CB 0.948 42.856 42.059 -0.252 0.000 1.155 172 L HN 0.601 nan 8.230 nan 0.000 0.452 173 V N 0.480 120.280 119.914 -0.190 0.000 3.484 173 V HA 0.486 4.606 4.120 -0.000 0.000 0.252 173 V C 0.632 176.646 176.094 -0.133 0.000 1.282 173 V CA 0.471 62.710 62.300 -0.102 0.000 1.104 173 V CB 0.136 31.936 31.823 -0.038 0.000 0.868 173 V HN 0.699 nan 8.190 nan 0.000 0.457 174 S N 1.030 116.610 115.700 -0.199 0.000 2.619 174 S HA 0.730 5.199 4.470 -0.000 0.000 0.280 174 S C -0.895 173.534 174.600 -0.285 0.000 1.150 174 S CA -0.560 57.517 58.200 -0.205 0.000 0.978 174 S CB 2.234 65.341 63.200 -0.155 0.000 1.041 174 S HN 0.571 nan 8.310 nan 0.000 0.485 175 R N 2.289 122.582 120.500 -0.345 0.000 2.275 175 R HA 0.539 4.879 4.340 -0.000 0.000 0.326 175 R C -0.037 175.870 176.300 -0.654 0.000 0.973 175 R CA -0.487 55.325 56.100 -0.480 0.000 0.854 175 R CB 0.188 30.189 30.300 -0.498 0.000 1.156 175 R HN 0.485 nan 8.270 nan 0.000 0.487 176 V N 0.747 120.379 119.914 -0.471 0.000 3.253 176 V HA 0.398 4.518 4.120 -0.000 0.000 0.320 176 V C 0.042 175.946 176.094 -0.318 0.000 1.442 176 V CA 0.245 62.290 62.300 -0.424 0.000 1.097 176 V CB -0.358 31.319 31.823 -0.243 0.000 1.008 176 V HN 0.585 nan 8.190 nan 0.000 0.463 177 S N -1.055 114.478 115.700 -0.278 0.000 2.651 177 S HA 0.635 5.105 4.470 -0.000 0.000 0.279 177 S C -0.444 174.180 174.600 0.041 0.000 1.148 177 S CA 0.010 58.160 58.200 -0.084 0.000 0.837 177 S CB 2.345 65.529 63.200 -0.026 0.000 1.138 177 S HN 0.121 nan 8.310 nan 0.000 0.478 178 D N 0.507 121.006 120.400 0.164 0.000 2.424 178 D HA 0.205 4.845 4.640 -0.000 0.000 0.220 178 D C -0.166 176.297 176.300 0.271 0.000 1.150 178 D CA 0.036 54.208 54.000 0.287 0.000 0.831 178 D CB 0.682 41.611 40.800 0.215 0.000 0.981 178 D HN 0.491 nan 8.370 nan 0.000 0.500 179 V N 1.416 121.441 119.914 0.185 0.000 2.313 179 V HA 0.513 4.633 4.120 -0.000 0.000 0.278 179 V C 0.330 176.324 176.094 -0.167 0.000 1.017 179 V CA -0.300 62.003 62.300 0.005 0.000 0.823 179 V CB 0.620 32.425 31.823 -0.030 0.000 1.010 179 V HN 0.210 nan 8.190 nan 0.000 0.443 180 T N 3.358 117.643 114.554 -0.449 0.000 2.802 180 T HA 0.194 4.544 4.350 -0.000 0.000 0.305 180 T C 1.280 175.715 174.700 -0.442 0.000 1.053 180 T CA 0.344 62.011 62.100 -0.721 0.000 1.058 180 T CB 1.352 69.756 68.868 -0.773 0.000 0.988 180 T HN 0.553 nan 8.240 nan 0.000 0.539 181 V N 1.625 121.254 119.914 -0.475 0.000 2.407 181 V HA -0.198 3.922 4.120 -0.000 0.000 0.248 181 V C 3.036 178.966 176.094 -0.272 0.000 1.055 181 V CA 2.352 64.421 62.300 -0.385 0.000 1.049 181 V CB -1.170 30.385 31.823 -0.447 0.000 0.662 181 V HN 1.042 nan 8.190 nan 0.000 0.455 182 Q N 0.149 119.801 119.800 -0.247 0.000 2.061 182 Q HA -0.290 4.050 4.340 -0.000 0.000 0.204 182 Q C 2.178 178.091 176.000 -0.144 0.000 0.984 182 Q CA 2.416 58.127 55.803 -0.154 0.000 0.846 182 Q CB -0.172 28.484 28.738 -0.137 0.000 0.902 182 Q HN 0.736 nan 8.270 nan 0.000 0.421 183 E N -0.058 120.040 120.200 -0.170 0.000 2.072 183 E HA -0.167 4.183 4.350 -0.000 0.000 0.191 183 E C 1.983 178.501 176.600 -0.135 0.000 0.985 183 E CA 0.860 57.182 56.400 -0.130 0.000 0.801 183 E CB -0.149 29.474 29.700 -0.127 0.000 0.750 183 E HN 0.525 nan 8.360 nan 0.000 0.452 184 A N 1.481 124.198 122.820 -0.171 0.000 1.902 184 A HA -0.116 4.203 4.320 -0.000 0.000 0.217 184 A C 2.383 179.856 177.584 -0.185 0.000 1.181 184 A CA 1.674 53.629 52.037 -0.137 0.000 0.623 184 A CB -0.606 18.266 19.000 -0.214 0.000 0.818 184 A HN 0.292 nan 8.150 nan 0.000 0.443 185 A N -0.367 122.272 122.820 -0.302 0.000 1.969 185 A HA 0.213 4.533 4.320 -0.000 0.000 0.218 185 A C 2.422 179.717 177.584 -0.482 0.000 1.169 185 A CA 1.914 53.649 52.037 -0.504 0.000 0.635 185 A CB -0.777 18.135 19.000 -0.147 0.000 0.810 185 A HN 0.982 nan 8.150 nan 0.000 0.445 186 A N -0.180 122.448 122.820 -0.320 0.000 1.930 186 A HA 0.062 4.382 4.320 -0.000 0.000 0.215 186 A C 2.070 179.590 177.584 -0.107 0.000 1.176 186 A CA 1.194 53.080 52.037 -0.252 0.000 0.632 186 A CB -0.482 18.511 19.000 -0.011 0.000 0.819 186 A HN 0.461 nan 8.150 nan 0.000 0.445 187 I N -0.217 120.293 120.570 -0.099 0.000 2.226 187 I HA -0.274 3.896 4.170 -0.000 0.000 0.245 187 I C 2.936 179.049 176.117 -0.007 0.000 1.100 187 I CA 1.129 62.422 61.300 -0.011 0.000 1.374 187 I CB -0.283 37.726 38.000 0.015 0.000 1.057 187 I HN 0.368 nan 8.210 nan 0.000 0.413 188 A N 0.070 122.731 122.820 -0.265 0.000 1.872 188 A HA -0.154 4.166 4.320 -0.000 0.000 0.214 188 A C 1.813 179.271 177.584 -0.210 0.000 1.187 188 A CA 1.175 52.923 52.037 -0.480 0.000 0.614 188 A CB -0.448 17.784 19.000 -1.279 0.000 0.826 188 A HN 0.570 nan 8.150 nan 0.000 0.442 189 W N -2.140 119.100 121.300 -0.100 0.000 2.868 189 W HA 0.309 4.969 4.660 -0.000 0.000 0.320 189 W C 1.440 178.071 176.519 0.187 0.000 1.076 189 W CA 0.218 57.505 57.345 -0.097 0.000 1.576 189 W CB -0.622 28.660 29.460 -0.297 0.000 1.030 189 W HN 0.617 nan 8.180 nan 0.000 0.558 190 H N -1.210 118.025 119.070 0.276 0.000 2.788 190 H HA 0.223 4.779 4.556 -0.000 0.000 0.262 190 H C 0.992 176.422 175.328 0.171 0.000 0.968 190 H CA -0.093 56.081 56.048 0.211 0.000 1.218 190 H CB 1.133 30.986 29.762 0.151 0.000 1.443 190 H HN -0.216 nan 8.280 nan 0.000 0.478 191 M N 3.158 122.919 119.600 0.270 0.000 2.249 191 M HA 0.259 4.739 4.480 -0.000 0.000 0.351 191 M C -2.407 174.004 176.300 0.186 0.000 1.180 191 M CA -1.950 53.454 55.300 0.173 0.000 1.127 191 M CB 1.199 33.857 32.600 0.096 0.000 1.546 191 M HN -0.100 nan 8.290 nan 0.000 0.461 192 P HA 0.098 nan 4.420 nan 0.000 0.274 192 P C -0.801 176.598 177.300 0.166 0.000 1.237 192 P CA -0.272 62.932 63.100 0.173 0.000 0.793 192 P CB 0.259 32.040 31.700 0.135 0.000 0.977 193 F N 1.871 121.890 119.950 0.115 0.000 2.500 193 F HA -0.086 4.441 4.527 -0.000 0.000 0.409 193 F C 0.524 176.279 175.800 -0.074 0.000 0.982 193 F CA 1.384 59.453 58.000 0.115 0.000 1.163 193 F CB -0.106 38.971 39.000 0.129 0.000 0.942 193 F HN 0.181 nan 8.300 nan 0.000 0.535 194 D N 5.209 125.032 120.400 -0.962 0.000 2.319 194 D HA 0.069 4.709 4.640 -0.000 0.000 0.237 194 D C 0.344 175.945 176.300 -1.165 0.000 1.353 194 D CA -0.376 53.170 54.000 -0.758 0.000 0.992 194 D CB 0.867 41.367 40.800 -0.500 0.000 1.368 194 D HN 0.665 nan 8.370 nan 0.000 0.564 195 D N 2.161 122.193 120.400 -0.614 0.000 2.116 195 D HA -0.202 4.438 4.640 -0.000 0.000 0.193 195 D C 1.111 177.289 176.300 -0.203 0.000 0.998 195 D CA 1.505 55.335 54.000 -0.283 0.000 0.836 195 D CB 0.495 41.330 40.800 0.059 0.000 0.951 195 D HN 0.333 nan 8.370 nan 0.000 0.449 196 D N -0.313 119.981 120.400 -0.176 0.000 2.123 196 D HA -0.150 4.490 4.640 -0.000 0.000 0.196 196 D C 2.127 178.384 176.300 -0.073 0.000 0.992 196 D CA 0.830 54.778 54.000 -0.088 0.000 0.833 196 D CB -0.234 40.518 40.800 -0.081 0.000 0.954 196 D HN 0.379 nan 8.370 nan 0.000 0.455 197 Q N -0.316 119.347 119.800 -0.228 0.000 2.172 197 Q HA -0.104 4.235 4.340 -0.000 0.000 0.200 197 Q C 2.195 178.154 176.000 -0.067 0.000 0.964 197 Q CA 0.717 56.418 55.803 -0.169 0.000 0.855 197 Q CB -0.426 28.169 28.738 -0.237 0.000 0.918 197 Q HN 0.485 nan 8.270 nan 0.000 0.444 198 Y N 0.094 120.337 120.300 -0.094 0.000 2.224 198 Y HA -0.174 4.376 4.550 -0.000 0.000 0.289 198 Y C 2.376 178.262 175.900 -0.023 0.000 1.146 198 Y CA 0.857 58.905 58.100 -0.088 0.000 1.182 198 Y CB -1.116 37.257 38.460 -0.145 0.000 0.983 198 Y HN 0.382 nan 8.280 nan 0.000 0.524 199 H N 1.166 120.277 119.070 0.069 0.000 2.353 199 H HA -0.154 4.402 4.556 -0.000 0.000 0.300 199 H C 2.474 177.820 175.328 0.031 0.000 1.090 199 H CA 1.842 57.916 56.048 0.043 0.000 1.327 199 H CB 0.047 29.819 29.762 0.017 0.000 1.383 199 H HN 0.339 nan 8.280 nan 0.000 0.508 200 R N 0.208 120.730 120.500 0.037 0.000 2.075 200 R HA -0.116 4.224 4.340 -0.000 0.000 0.232 200 R C 2.475 178.749 176.300 -0.043 0.000 1.126 200 R CA 1.324 57.417 56.100 -0.011 0.000 0.963 200 R CB -0.329 29.995 30.300 0.040 0.000 0.858 200 R HN 0.296 nan 8.270 nan 0.000 0.435 201 L N 1.314 122.537 121.223 0.000 0.000 2.046 201 L HA -0.082 4.258 4.340 -0.000 0.000 0.208 201 L C 1.986 178.850 176.870 -0.010 0.000 1.077 201 L CA 1.629 56.477 54.840 0.014 0.000 0.747 201 L CB -0.410 41.693 42.059 0.074 0.000 0.896 201 L HN 0.269 nan 8.230 nan 0.000 0.432 202 L N -1.129 120.072 121.223 -0.037 0.000 2.362 202 L HA -0.102 4.238 4.340 -0.000 0.000 0.219 202 L C 2.036 178.841 176.870 -0.109 0.000 1.134 202 L CA 0.747 55.553 54.840 -0.058 0.000 0.807 202 L CB -0.413 41.611 42.059 -0.058 0.000 0.927 202 L HN 0.201 nan 8.230 nan 0.000 0.447 203 S N -0.324 115.279 115.700 -0.161 0.000 2.558 203 S HA 0.187 4.657 4.470 -0.000 0.000 0.217 203 S C 1.020 175.577 174.600 -0.071 0.000 0.975 203 S CA 0.097 58.213 58.200 -0.140 0.000 0.912 203 S CB -0.036 63.059 63.200 -0.175 0.000 0.776 203 S HN 0.346 nan 8.310 nan 0.000 0.526 204 A N 1.944 124.730 122.820 -0.056 0.000 2.454 204 A HA 0.666 4.986 4.320 -0.000 0.000 0.260 204 A C 0.568 178.125 177.584 -0.045 0.000 1.106 204 A CA -0.444 51.566 52.037 -0.045 0.000 0.780 204 A CB -0.072 18.900 19.000 -0.046 0.000 1.044 204 A HN 0.428 nan 8.150 nan 0.000 0.498 205 A N 1.985 124.776 122.820 -0.049 0.000 2.511 205 A HA 0.481 4.801 4.320 -0.000 0.000 0.242 205 A C 1.640 179.199 177.584 -0.041 0.000 1.069 205 A CA 0.744 52.754 52.037 -0.045 0.000 0.763 205 A CB -0.534 18.429 19.000 -0.061 0.000 1.001 205 A HN 2.732 nan 8.150 nan 0.000 0.498 206 G N 0.505 109.291 108.800 -0.023 0.000 2.179 206 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.260 206 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.260 206 G C 0.260 175.147 174.900 -0.021 0.000 0.977 206 G CA 0.276 45.368 45.100 -0.013 0.000 0.641 206 G HN 1.552 nan 8.290 nan 0.000 0.533 207 L N 2.824 124.032 121.223 -0.026 0.000 2.640 207 L HA 0.418 4.758 4.340 -0.000 0.000 0.280 207 L C 1.429 178.307 176.870 0.013 0.000 1.229 207 L CA 0.660 55.488 54.840 -0.020 0.000 0.919 207 L CB 0.183 42.252 42.059 0.016 0.000 1.168 207 L HN 0.858 nan 8.230 nan 0.000 0.496 208 S N 4.057 119.758 115.700 0.002 0.000 2.576 208 S HA 0.034 4.504 4.470 -0.000 0.000 0.272 208 S C 1.149 175.814 174.600 0.108 0.000 1.352 208 S CA 0.278 58.509 58.200 0.051 0.000 1.021 208 S CB 0.461 63.686 63.200 0.041 0.000 0.887 208 S HN 0.813 nan 8.310 nan 0.000 0.542 209 K N 0.870 121.328 120.400 0.097 0.000 2.097 209 K HA -0.129 4.190 4.320 -0.000 0.000 0.206 209 K C 2.243 178.914 176.600 0.118 0.000 1.049 209 K CA 1.560 57.901 56.287 0.091 0.000 0.933 209 K CB -0.648 31.894 32.500 0.071 0.000 0.717 209 K HN 0.603 nan 8.250 nan 0.000 0.442 210 S N -0.260 115.538 115.700 0.162 0.000 2.370 210 S HA -0.146 4.324 4.470 -0.000 0.000 0.226 210 S C 1.480 176.197 174.600 0.194 0.000 1.033 210 S CA 1.273 59.584 58.200 0.185 0.000 1.011 210 S CB -0.313 63.040 63.200 0.254 0.000 0.852 210 S HN 0.576 nan 8.310 nan 0.000 0.457 211 W N 1.558 122.853 121.300 -0.009 0.000 2.476 211 W HA 0.162 4.822 4.660 -0.000 0.000 0.281 211 W C 2.718 179.208 176.519 -0.047 0.000 1.230 211 W CA 0.966 58.287 57.345 -0.040 0.000 1.287 211 W CB -1.115 28.307 29.460 -0.063 0.000 1.108 211 W HN 0.236 nan 8.180 nan 0.000 0.567 212 T N -0.192 114.460 114.554 0.163 0.000 2.746 212 T HA -0.214 4.136 4.350 -0.000 0.000 0.267 212 T C 1.873 176.589 174.700 0.028 0.000 1.039 212 T CA 1.625 63.771 62.100 0.076 0.000 1.142 212 T CB -0.208 68.698 68.868 0.064 0.000 0.866 212 T HN 0.101 nan 8.240 nan 0.000 0.444 213 R N 0.556 121.073 120.500 0.028 0.000 2.073 213 R HA -0.122 4.218 4.340 -0.000 0.000 0.234 213 R C 2.448 178.725 176.300 -0.038 0.000 1.134 213 R CA 1.871 57.974 56.100 0.004 0.000 0.952 213 R CB -0.622 29.689 30.300 0.018 0.000 0.850 213 R HN 0.263 nan 8.270 nan 0.000 0.433 214 T N 1.211 115.715 114.554 -0.084 0.000 2.684 214 T HA -0.153 4.197 4.350 -0.000 0.000 0.267 214 T C 1.804 176.386 174.700 -0.197 0.000 1.036 214 T CA 1.560 63.565 62.100 -0.158 0.000 1.148 214 T CB -0.068 68.624 68.868 -0.294 0.000 0.863 214 T HN 0.168 nan 8.240 nan 0.000 0.436 215 M N 0.902 120.379 119.600 -0.204 0.000 2.132 215 M HA -0.012 4.468 4.480 -0.000 0.000 0.263 215 M C 2.415 178.632 176.300 -0.138 0.000 1.065 215 M CA 1.377 56.528 55.300 -0.249 0.000 1.122 215 M CB -1.253 31.262 32.600 -0.142 0.000 1.365 215 M HN 0.195 nan 8.290 nan 0.000 0.411 216 Q N 0.992 120.761 119.800 -0.052 0.000 2.124 216 Q HA -0.109 4.231 4.340 -0.000 0.000 0.202 216 Q C 1.807 177.810 176.000 0.005 0.000 0.977 216 Q CA 1.774 57.578 55.803 0.001 0.000 0.850 216 Q CB -0.142 28.605 28.738 0.016 0.000 0.901 216 Q HN 0.420 nan 8.270 nan 0.000 0.429 217 K N -0.420 119.966 120.400 -0.022 0.000 2.148 217 K HA -0.080 4.240 4.320 -0.000 0.000 0.204 217 K C 2.211 178.819 176.600 0.013 0.000 1.050 217 K CA 1.103 57.386 56.287 -0.006 0.000 0.942 217 K CB -0.040 32.449 32.500 -0.018 0.000 0.724 217 K HN 0.181 nan 8.250 nan 0.000 0.446 218 R N 0.563 121.044 120.500 -0.031 0.000 2.075 218 R HA -0.059 4.281 4.340 -0.000 0.000 0.232 218 R C 2.351 178.829 176.300 0.296 0.000 1.126 218 R CA 1.205 57.346 56.100 0.068 0.000 0.963 218 R CB -0.125 29.996 30.300 -0.298 0.000 0.858 218 R HN 0.165 nan 8.270 nan 0.000 0.435 219 R N 0.206 120.830 120.500 0.208 0.000 2.073 219 R HA -0.118 4.222 4.340 -0.000 0.000 0.234 219 R C 2.102 178.535 176.300 0.220 0.000 1.134 219 R CA 1.087 57.364 56.100 0.296 0.000 0.952 219 R CB -0.354 30.071 30.300 0.208 0.000 0.850 219 R HN 0.092 nan 8.270 nan 0.000 0.433 220 L N 0.717 122.019 121.223 0.131 0.000 2.072 220 L HA -0.088 4.252 4.340 -0.000 0.000 0.205 220 L C 2.587 179.494 176.870 0.061 0.000 1.079 220 L CA 1.938 56.828 54.840 0.083 0.000 0.752 220 L CB -1.112 40.980 42.059 0.054 0.000 0.906 220 L HN 0.235 nan 8.230 nan 0.000 0.436 221 S N -1.259 114.477 115.700 0.060 0.000 2.436 221 S HA 0.115 4.585 4.470 -0.000 0.000 0.228 221 S C 1.673 176.253 174.600 -0.033 0.000 1.014 221 S CA 0.617 58.826 58.200 0.015 0.000 0.950 221 S CB -0.156 63.050 63.200 0.010 0.000 0.784 221 S HN 0.509 nan 8.310 nan 0.000 0.504 222 G N 0.104 108.890 108.800 -0.025 0.000 2.143 222 G HA2 0.034 3.994 3.960 -0.000 0.000 0.249 222 G HA3 0.034 3.994 3.960 -0.000 0.000 0.249 222 G C 0.033 174.574 174.900 -0.598 0.000 0.981 222 G CA 0.548 45.421 45.100 -0.379 0.000 0.665 222 G HN 1.167 nan 8.290 nan 0.000 0.528 223 K N -0.269 120.050 120.400 -0.136 0.000 2.482 223 K HA 0.868 5.188 4.320 -0.000 0.000 0.257 223 K C -0.151 176.547 176.600 0.164 0.000 0.969 223 K CA -0.470 55.788 56.287 -0.048 0.000 0.842 223 K CB 1.318 33.775 32.500 -0.072 0.000 1.359 223 K HN 0.635 nan 8.250 nan 0.000 0.441 224 I N 3.400 124.072 120.570 0.169 0.000 2.396 224 I HA 0.128 4.298 4.170 -0.000 0.000 0.289 224 I C 1.038 177.094 176.117 -0.101 0.000 1.056 224 I CA -0.699 60.647 61.300 0.077 0.000 1.365 224 I CB 1.338 39.380 38.000 0.070 0.000 1.407 224 I HN 0.906 nan 8.210 nan 0.000 0.509 225 E N 5.605 125.741 120.200 -0.107 0.000 2.425 225 E HA -0.050 4.300 4.350 -0.000 0.000 0.258 225 E C -0.633 175.795 176.600 -0.287 0.000 1.151 225 E CA -0.449 55.879 56.400 -0.120 0.000 0.958 225 E CB 0.534 30.216 29.700 -0.029 0.000 0.968 225 E HN 0.564 nan 8.360 nan 0.000 0.451 226 D N -0.116 120.183 120.400 -0.167 0.000 2.455 226 D HA -0.024 4.616 4.640 -0.000 0.000 0.241 226 D C -0.335 175.961 176.300 -0.008 0.000 1.138 226 D CA -0.006 53.898 54.000 -0.159 0.000 0.877 226 D CB 0.169 40.951 40.800 -0.030 0.000 1.187 226 D HN 0.332 nan 8.370 nan 0.000 0.451 227 F N 1.053 121.057 119.950 0.090 0.000 2.724 227 F HA 0.092 4.619 4.527 -0.000 0.000 0.306 227 F C 2.496 178.363 175.800 0.111 0.000 1.100 227 F CA 0.093 58.148 58.000 0.092 0.000 1.255 227 F CB -0.911 38.147 39.000 0.097 0.000 1.072 227 F HN 0.458 nan 8.300 nan 0.000 0.589 228 S N 1.164 117.029 115.700 0.275 0.000 2.370 228 S HA -0.186 4.284 4.470 -0.000 0.000 0.226 228 S C 2.193 176.926 174.600 0.221 0.000 1.033 228 S CA 0.919 59.282 58.200 0.273 0.000 1.011 228 S CB -0.256 63.048 63.200 0.173 0.000 0.852 228 S HN 0.240 nan 8.310 nan 0.000 0.457 229 R N 1.402 121.986 120.500 0.140 0.000 2.075 229 R HA 0.040 4.380 4.340 -0.000 0.000 0.232 229 R C 2.660 179.009 176.300 0.083 0.000 1.126 229 R CA 1.490 57.632 56.100 0.070 0.000 0.963 229 R CB -0.916 29.415 30.300 0.052 0.000 0.858 229 R HN 0.608 nan 8.270 nan 0.000 0.435 230 R N 1.090 121.684 120.500 0.158 0.000 2.073 230 R HA -0.037 4.303 4.340 -0.000 0.000 0.234 230 R C 2.410 178.822 176.300 0.186 0.000 1.134 230 R CA 1.167 57.386 56.100 0.197 0.000 0.952 230 R CB -0.230 30.157 30.300 0.145 0.000 0.850 230 R HN 0.151 nan 8.270 nan 0.000 0.433 231 L N -1.278 119.992 121.223 0.078 0.000 2.093 231 L HA -0.130 4.210 4.340 -0.000 0.000 0.208 231 L C 1.673 178.408 176.870 -0.225 0.000 1.085 231 L CA 0.841 55.597 54.840 -0.140 0.000 0.755 231 L CB -0.213 41.730 42.059 -0.193 0.000 0.904 231 L HN 0.413 nan 8.230 nan 0.000 0.435 232 W N -0.378 120.949 121.300 0.045 0.000 2.702 232 W HA 0.303 4.963 4.660 -0.000 0.000 0.369 232 W C 1.233 177.609 176.519 -0.237 0.000 0.987 232 W CA 0.593 57.926 57.345 -0.020 0.000 1.702 232 W CB 0.052 29.503 29.460 -0.015 0.000 1.138 232 W HN 0.255 nan 8.180 nan 0.000 0.552 233 G N 2.839 111.357 108.800 -0.471 0.000 2.591 233 G HA2 -0.462 3.497 3.960 -0.000 0.000 0.298 233 G HA3 -0.462 3.497 3.960 -0.000 0.000 0.298 233 G C 1.087 175.773 174.900 -0.357 0.000 1.195 233 G CA 1.434 45.874 45.100 -1.099 0.000 0.989 233 G HN 0.278 nan 8.290 nan 0.000 0.551 234 K N 0.795 121.061 120.400 -0.222 0.000 2.432 234 K HA 0.508 4.828 4.320 -0.000 0.000 0.196 234 K C 1.717 178.300 176.600 -0.028 0.000 1.038 234 K CA 1.914 58.155 56.287 -0.076 0.000 0.986 234 K CB -0.071 32.416 32.500 -0.023 0.000 0.782 234 K HN 0.906 nan 8.250 nan 0.000 0.485 235 E N 1.985 122.185 120.200 -0.001 0.000 2.370 235 E HA 0.187 4.537 4.350 -0.000 0.000 0.194 235 E C 0.525 177.120 176.600 -0.009 0.000 1.057 235 E CA -0.036 56.361 56.400 -0.004 0.000 1.011 235 E CB -0.425 29.280 29.700 0.007 0.000 1.132 235 E HN 0.513 nan 8.360 nan 0.000 0.450 236 G N 0.310 109.126 108.800 0.027 0.000 2.192 236 G HA2 0.443 4.403 3.960 -0.000 0.000 0.258 236 G HA3 0.443 4.403 3.960 -0.000 0.000 0.258 236 G C 0.546 175.438 174.900 -0.013 0.000 1.185 236 G CA 0.589 45.725 45.100 0.061 0.000 0.976 236 G HN 0.867 nan 8.290 nan 0.000 0.446 237 G N 0.000 108.770 108.800 -0.049 0.000 5.446 237 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 237 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 237 G CA 0.000 45.034 45.100 -0.111 0.000 0.502 237 G HN 0.000 nan 8.290 nan 0.000 0.925