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 1pu5_1_C DATA FIRST_RESID 4 DATA SEQUENCE SFSWDNcDEG KDPAVIRSLT LEPDPIVVPG NVTLSVVGST SVPLSSPLKV DATA SEQUENCE DLVLEKEVAG LWIKIPcTDY IGScTFEHFc DVLDMLIPTG EPcPEPLRTY DATA SEQUENCE GLPcHcPFKE GTYSLPKSEF VVPDLELPSW LTTGNYRIES VLSSSGKRLG DATA SEQUENCE cIKIAASLKG I 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.717 174.600 0.196 0.000 1.055 4 S CA 0.000 58.295 58.200 0.159 0.000 1.107 4 S CB 0.000 63.275 63.200 0.125 0.000 0.593 5 F N 1.910 121.919 119.950 0.098 0.000 2.538 5 F HA 0.615 5.142 4.527 -0.000 0.000 0.371 5 F C 0.121 175.993 175.800 0.119 0.000 1.087 5 F CA 1.017 59.086 58.000 0.115 0.000 1.250 5 F CB 0.526 39.595 39.000 0.116 0.000 1.110 5 F HN 0.741 nan 8.300 nan 0.000 0.570 6 S N 5.889 121.119 115.700 -0.783 0.000 2.550 6 S HA 0.528 4.998 4.470 -0.000 0.000 0.270 6 S C -1.650 172.608 174.600 -0.570 0.000 1.145 6 S CA -0.713 57.158 58.200 -0.548 0.000 0.852 6 S CB 1.866 64.907 63.200 -0.264 0.000 1.119 6 S HN 0.790 nan 8.310 nan 0.000 0.465 7 W N 1.293 122.314 121.300 -0.465 0.000 3.066 7 W HA 0.801 5.461 4.660 -0.000 0.000 0.330 7 W C -2.296 174.125 176.519 -0.163 0.000 1.253 7 W CA -0.538 56.626 57.345 -0.303 0.000 1.187 7 W CB 1.083 30.399 29.460 -0.240 0.000 1.434 7 W HN 0.663 nan 8.180 nan 0.000 0.572 8 D N 0.913 121.359 120.400 0.076 0.000 2.722 8 D HA 0.158 4.798 4.640 -0.000 0.000 0.231 8 D C -0.993 175.395 176.300 0.147 0.000 1.218 8 D CA -0.397 53.522 54.000 -0.135 0.000 0.753 8 D CB 1.750 42.398 40.800 -0.254 0.000 1.471 8 D HN 0.325 nan 8.370 nan 0.000 0.455 9 N N 0.893 119.689 118.700 0.160 0.000 2.508 9 N HA 0.073 4.813 4.740 -0.000 0.000 0.264 9 N C 1.133 176.661 175.510 0.030 0.000 1.216 9 N CA -0.041 53.087 53.050 0.130 0.000 0.943 9 N CB 0.958 39.522 38.487 0.127 0.000 1.113 9 N HN 0.466 nan 8.380 nan 0.000 0.447 10 c N 0.054 118.661 118.600 0.012 0.000 2.450 10 c HA -0.017 4.553 4.570 -0.000 0.000 0.279 10 c C 0.295 174.374 174.090 -0.020 0.000 1.335 10 c CA 0.363 56.681 56.329 -0.019 0.000 1.749 10 c CB -0.776 41.718 42.510 -0.027 0.000 1.963 10 c HN 0.697 nan 8.230 nan 0.000 0.501 11 D N -0.308 120.088 120.400 -0.007 0.000 2.586 11 D HA 0.051 4.691 4.640 -0.000 0.000 0.254 11 D C 1.138 177.440 176.300 0.004 0.000 1.248 11 D CA -0.087 53.908 54.000 -0.008 0.000 0.843 11 D CB 0.254 41.048 40.800 -0.010 0.000 1.332 11 D HN 0.416 nan 8.370 nan 0.000 0.523 12 E N 0.588 120.793 120.200 0.008 0.000 2.049 12 E HA -0.205 4.145 4.350 -0.000 0.000 0.198 12 E C 1.610 178.220 176.600 0.016 0.000 1.007 12 E CA 1.482 57.895 56.400 0.021 0.000 0.809 12 E CB -0.418 29.293 29.700 0.019 0.000 0.749 12 E HN 0.374 nan 8.360 nan 0.000 0.450 13 G N 0.795 109.599 108.800 0.006 0.000 3.186 13 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.214 13 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.214 13 G C 1.202 176.106 174.900 0.006 0.000 1.222 13 G CA 0.612 45.716 45.100 0.006 0.000 0.921 13 G HN 0.252 nan 8.290 nan 0.000 0.504 14 K N -0.205 120.199 120.400 0.007 0.000 2.642 14 K HA 0.133 4.453 4.320 -0.000 0.000 0.214 14 K C -0.158 176.447 176.600 0.009 0.000 1.451 14 K CA -0.125 56.166 56.287 0.006 0.000 0.917 14 K CB 0.317 32.817 32.500 0.001 0.000 1.779 14 K HN 0.008 nan 8.250 nan 0.000 0.447 15 D N 3.108 123.514 120.400 0.009 0.000 2.414 15 D HA 0.024 4.663 4.640 -0.000 0.000 0.242 15 D C -1.729 174.581 176.300 0.017 0.000 1.129 15 D CA -1.300 52.706 54.000 0.010 0.000 0.885 15 D CB 0.872 41.676 40.800 0.006 0.000 1.198 15 D HN 0.182 nan 8.370 nan 0.000 0.437 16 P HA -0.041 nan 4.420 nan 0.000 0.221 16 P C -0.152 177.166 177.300 0.030 0.000 1.150 16 P CA 0.584 63.700 63.100 0.027 0.000 0.800 16 P CB 0.459 32.176 31.700 0.029 0.000 0.787 17 A N 1.049 123.880 122.820 0.019 0.000 2.258 17 A HA 0.564 4.884 4.320 -0.000 0.000 0.316 17 A C -0.050 177.539 177.584 0.008 0.000 1.279 17 A CA -0.502 51.541 52.037 0.010 0.000 0.876 17 A CB 0.761 19.749 19.000 -0.019 0.000 1.170 17 A HN 0.051 nan 8.150 nan 0.000 0.520 18 V N 0.658 120.585 119.914 0.021 0.000 3.078 18 V HA 0.698 4.818 4.120 -0.000 0.000 0.311 18 V C -0.776 175.332 176.094 0.023 0.000 1.138 18 V CA -1.131 61.192 62.300 0.037 0.000 1.007 18 V CB 1.724 33.587 31.823 0.067 0.000 1.045 18 V HN 0.587 nan 8.190 nan 0.000 0.432 19 I N 3.314 123.899 120.570 0.025 0.000 2.385 19 I HA 0.592 4.762 4.170 -0.000 0.000 0.294 19 I C 1.026 177.166 176.117 0.038 0.000 0.988 19 I CA -0.250 60.990 61.300 -0.099 0.000 1.265 19 I CB 1.798 39.575 38.000 -0.370 0.000 1.388 19 I HN 0.785 nan 8.210 nan 0.000 0.480 20 R N 2.982 123.487 120.500 0.009 0.000 2.175 20 R HA 0.164 4.504 4.340 -0.000 0.000 0.202 20 R C 0.205 176.644 176.300 0.231 0.000 1.018 20 R CA 0.426 56.620 56.100 0.156 0.000 1.029 20 R CB 0.075 30.428 30.300 0.088 0.000 0.959 20 R HN 0.760 nan 8.270 nan 0.000 0.480 21 S N -0.253 115.440 115.700 -0.011 0.000 2.537 21 S HA 0.639 5.109 4.470 -0.000 0.000 0.270 21 S C -1.293 173.124 174.600 -0.306 0.000 1.142 21 S CA -0.962 57.270 58.200 0.054 0.000 0.870 21 S CB 2.154 65.418 63.200 0.106 0.000 1.112 21 S HN 0.020 nan 8.310 nan 0.000 0.466 22 L N 1.452 122.496 121.223 -0.298 0.000 2.565 22 L HA 0.807 5.147 4.340 -0.000 0.000 0.261 22 L C -0.987 175.905 176.870 0.037 0.000 0.932 22 L CA 0.250 54.868 54.840 -0.369 0.000 0.878 22 L CB 2.044 43.546 42.059 -0.929 0.000 1.333 22 L HN 1.205 nan 8.230 nan 0.000 0.409 23 T N 2.452 116.990 114.554 -0.026 0.000 2.893 23 T HA 0.798 5.148 4.350 -0.000 0.000 0.293 23 T C -1.441 173.050 174.700 -0.348 0.000 1.027 23 T CA -0.643 61.430 62.100 -0.045 0.000 0.988 23 T CB 1.706 70.577 68.868 0.004 0.000 1.043 23 T HN 0.722 nan 8.240 nan 0.000 0.461 24 L N 1.669 122.466 121.223 -0.710 0.000 2.482 24 L HA 0.634 4.974 4.340 -0.000 0.000 0.269 24 L C -1.100 175.498 176.870 -0.453 0.000 0.967 24 L CA -0.309 54.097 54.840 -0.725 0.000 0.851 24 L CB 1.640 42.928 42.059 -1.285 0.000 1.242 24 L HN 0.939 nan 8.230 nan 0.000 0.404 25 E N 6.044 126.119 120.200 -0.208 0.000 2.312 25 E HA 0.618 4.968 4.350 -0.000 0.000 0.267 25 E C -2.647 173.923 176.600 -0.051 0.000 0.894 25 E CA -1.895 54.449 56.400 -0.094 0.000 0.773 25 E CB 2.242 31.913 29.700 -0.049 0.000 1.241 25 E HN 0.392 nan 8.360 nan 0.000 0.432 26 P HA 0.156 nan 4.420 nan 0.000 0.293 26 P C -0.931 176.379 177.300 0.018 0.000 1.304 26 P CA -0.230 62.871 63.100 0.003 0.000 0.767 26 P CB 0.709 32.418 31.700 0.015 0.000 1.247 27 D N 0.045 120.475 120.400 0.049 0.000 2.542 27 D HA 0.348 4.988 4.640 -0.000 0.000 0.252 27 D C -2.054 174.295 176.300 0.081 0.000 1.222 27 D CA -1.931 52.123 54.000 0.089 0.000 0.895 27 D CB 0.466 41.343 40.800 0.128 0.000 1.207 27 D HN 0.203 nan 8.370 nan 0.000 0.558 28 P HA 0.380 nan 4.420 nan 0.000 0.276 28 P C -0.023 177.320 177.300 0.071 0.000 1.261 28 P CA -0.512 62.647 63.100 0.098 0.000 0.800 28 P CB 1.170 32.931 31.700 0.102 0.000 1.066 29 I N 0.531 121.145 120.570 0.073 0.000 2.471 29 I HA 0.077 4.246 4.170 -0.000 0.000 0.286 29 I C 0.320 176.461 176.117 0.039 0.000 1.079 29 I CA -0.486 60.838 61.300 0.041 0.000 1.398 29 I CB 0.817 38.835 38.000 0.030 0.000 1.403 29 I HN 0.007 nan 8.210 nan 0.000 0.530 30 V N 7.742 127.672 119.914 0.027 0.000 2.439 30 V HA 0.391 4.510 4.120 -0.000 0.000 0.282 30 V C 0.032 176.134 176.094 0.012 0.000 1.039 30 V CA -0.499 61.815 62.300 0.023 0.000 0.913 30 V CB 1.672 33.508 31.823 0.021 0.000 0.983 30 V HN 0.422 nan 8.190 nan 0.000 0.460 31 V N 6.590 126.508 119.914 0.006 0.000 2.577 31 V HA 0.453 4.573 4.120 -0.000 0.000 0.303 31 V C -2.220 173.868 176.094 -0.010 0.000 1.042 31 V CA -1.556 60.740 62.300 -0.007 0.000 0.872 31 V CB 2.230 34.039 31.823 -0.024 0.000 0.998 31 V HN 0.764 nan 8.190 nan 0.000 0.423 32 P HA 0.547 nan 4.420 nan 0.000 0.272 32 P C 0.022 177.325 177.300 0.004 0.000 1.230 32 P CA 0.439 63.537 63.100 -0.004 0.000 0.788 32 P CB 1.487 33.185 31.700 -0.004 0.000 0.949 33 G N 0.700 109.505 108.800 0.009 0.000 2.320 33 G HA2 0.120 4.080 3.960 -0.000 0.000 0.297 33 G HA3 0.120 4.080 3.960 -0.000 0.000 0.297 33 G C -1.613 173.300 174.900 0.022 0.000 1.344 33 G CA -0.749 44.359 45.100 0.014 0.000 0.851 33 G HN 0.510 nan 8.290 nan 0.000 0.567 34 N N -0.954 117.760 118.700 0.023 0.000 2.508 34 N HA 0.637 5.377 4.740 -0.000 0.000 0.285 34 N C -0.700 174.833 175.510 0.038 0.000 1.144 34 N CA -0.329 52.742 53.050 0.035 0.000 0.978 34 N CB 2.170 40.670 38.487 0.022 0.000 1.180 34 N HN 0.756 nan 8.380 nan 0.000 0.484 35 V N 0.413 120.368 119.914 0.068 0.000 2.789 35 V HA 0.553 4.673 4.120 -0.000 0.000 0.311 35 V C -0.772 175.378 176.094 0.094 0.000 1.073 35 V CA -0.339 61.996 62.300 0.058 0.000 0.921 35 V CB 2.062 33.913 31.823 0.046 0.000 1.009 35 V HN 0.660 nan 8.190 nan 0.000 0.426 36 T N 7.513 122.090 114.554 0.039 0.000 2.779 36 T HA 0.656 5.006 4.350 -0.000 0.000 0.280 36 T C -0.839 173.871 174.700 0.017 0.000 0.987 36 T CA -0.133 61.990 62.100 0.037 0.000 0.966 36 T CB 1.063 69.927 68.868 -0.006 0.000 0.933 36 T HN 0.774 nan 8.240 nan 0.000 0.442 37 L N 3.429 124.706 121.223 0.090 0.000 2.381 37 L HA 0.871 5.211 4.340 -0.000 0.000 0.268 37 L C -0.566 176.314 176.870 0.017 0.000 0.997 37 L CA -0.186 54.672 54.840 0.030 0.000 0.818 37 L CB 2.098 44.205 42.059 0.080 0.000 1.310 37 L HN 0.689 nan 8.230 nan 0.000 0.416 38 S N 3.652 119.321 115.700 -0.052 0.000 2.546 38 S HA 0.905 5.375 4.470 -0.000 0.000 0.274 38 S C -1.355 173.189 174.600 -0.095 0.000 1.121 38 S CA -0.478 57.681 58.200 -0.067 0.000 0.887 38 S CB 1.789 64.947 63.200 -0.071 0.000 1.094 38 S HN 1.228 nan 8.310 nan 0.000 0.474 39 V N 1.760 121.614 119.914 -0.100 0.000 3.077 39 V HA 0.791 4.911 4.120 -0.000 0.000 0.299 39 V C -1.922 174.113 176.094 -0.099 0.000 1.276 39 V CA -0.420 61.799 62.300 -0.136 0.000 0.993 39 V CB 1.989 33.715 31.823 -0.162 0.000 1.076 39 V HN 1.078 nan 8.190 nan 0.000 0.434 40 V N 4.945 124.795 119.914 -0.106 0.000 2.623 40 V HA 0.978 5.098 4.120 -0.000 0.000 0.304 40 V C 0.387 176.450 176.094 -0.051 0.000 1.054 40 V CA 0.388 62.661 62.300 -0.045 0.000 0.882 40 V CB 1.505 33.316 31.823 -0.019 0.000 1.002 40 V HN 1.299 nan 8.190 nan 0.000 0.424 41 G N 2.479 111.283 108.800 0.007 0.000 2.672 41 G HA2 0.845 4.805 3.960 -0.000 0.000 0.292 41 G HA3 0.845 4.805 3.960 -0.000 0.000 0.292 41 G C -0.975 173.984 174.900 0.099 0.000 1.375 41 G CA -0.250 44.858 45.100 0.012 0.000 0.890 41 G HN 1.012 nan 8.290 nan 0.000 0.476 42 S N -1.431 114.322 115.700 0.087 0.000 2.556 42 S HA 0.814 5.284 4.470 -0.000 0.000 0.271 42 S C -1.006 173.657 174.600 0.105 0.000 1.135 42 S CA -0.689 57.587 58.200 0.127 0.000 0.858 42 S CB 2.111 65.358 63.200 0.077 0.000 1.114 42 S HN 1.105 nan 8.310 nan 0.000 0.468 43 T N 0.324 114.961 114.554 0.138 0.000 2.881 43 T HA 0.532 4.882 4.350 -0.000 0.000 0.290 43 T C 0.789 175.546 174.700 0.096 0.000 1.000 43 T CA -0.027 62.134 62.100 0.102 0.000 0.978 43 T CB 1.340 70.270 68.868 0.103 0.000 0.997 43 T HN 1.058 nan 8.240 nan 0.000 0.443 44 S N 2.807 118.547 115.700 0.067 0.000 2.603 44 S HA 0.296 4.766 4.470 -0.000 0.000 0.220 44 S C 0.635 175.270 174.600 0.058 0.000 0.967 44 S CA 0.236 58.470 58.200 0.056 0.000 0.920 44 S CB -0.681 62.543 63.200 0.041 0.000 0.773 44 S HN 1.030 nan 8.310 nan 0.000 0.529 45 V N -2.727 117.229 119.914 0.069 0.000 3.049 45 V HA 0.710 4.829 4.120 -0.000 0.000 0.309 45 V C -3.219 172.931 176.094 0.094 0.000 1.148 45 V CA -2.894 59.448 62.300 0.070 0.000 0.990 45 V CB 1.888 33.743 31.823 0.054 0.000 1.039 45 V HN -0.069 nan 8.190 nan 0.000 0.430 46 P HA 0.312 nan 4.420 nan 0.000 0.271 46 P C -0.739 176.637 177.300 0.127 0.000 1.216 46 P CA -0.033 63.141 63.100 0.123 0.000 0.776 46 P CB 0.862 32.621 31.700 0.099 0.000 0.881 47 L N 2.511 123.844 121.223 0.182 0.000 2.270 47 L HA 0.305 4.645 4.340 -0.000 0.000 0.286 47 L C 0.467 177.467 176.870 0.217 0.000 1.059 47 L CA -0.067 54.890 54.840 0.195 0.000 0.839 47 L CB 0.456 42.646 42.059 0.218 0.000 1.221 47 L HN 0.328 nan 8.230 nan 0.000 0.431 48 S N 0.294 116.080 115.700 0.144 0.000 2.600 48 S HA 0.506 4.975 4.470 -0.000 0.000 0.300 48 S C -0.120 174.548 174.600 0.113 0.000 1.087 48 S CA -0.904 57.363 58.200 0.113 0.000 0.965 48 S CB 1.962 65.206 63.200 0.074 0.000 1.089 48 S HN 0.631 nan 8.310 nan 0.000 0.496 49 S N 2.120 117.880 115.700 0.100 0.000 2.560 49 S HA 0.294 4.764 4.470 -0.000 0.000 0.284 49 S C -2.403 172.250 174.600 0.088 0.000 1.327 49 S CA -0.755 57.508 58.200 0.106 0.000 1.055 49 S CB -0.648 62.605 63.200 0.088 0.000 0.868 49 S HN 0.578 nan 8.310 nan 0.000 0.506 50 P HA 0.385 nan 4.420 nan 0.000 0.286 50 P C -1.192 176.177 177.300 0.115 0.000 1.269 50 P CA -0.530 62.644 63.100 0.122 0.000 0.787 50 P CB 0.641 32.410 31.700 0.116 0.000 0.920 51 L N 3.283 124.597 121.223 0.152 0.000 2.325 51 L HA 0.424 4.764 4.340 -0.000 0.000 0.281 51 L C 0.495 177.454 176.870 0.147 0.000 1.004 51 L CA -0.766 54.164 54.840 0.151 0.000 0.823 51 L CB 1.832 44.026 42.059 0.225 0.000 1.236 51 L HN 0.397 nan 8.230 nan 0.000 0.415 52 K N 3.240 123.681 120.400 0.070 0.000 2.206 52 K HA 0.579 4.899 4.320 -0.000 0.000 0.264 52 K C -1.380 175.215 176.600 -0.008 0.000 0.967 52 K CA -0.514 55.798 56.287 0.042 0.000 0.844 52 K CB 1.811 34.309 32.500 -0.003 0.000 1.099 52 K HN 0.310 nan 8.250 nan 0.000 0.441 53 V N 4.392 124.307 119.914 0.001 0.000 2.384 53 V HA 0.257 4.377 4.120 -0.000 0.000 0.287 53 V C -0.941 175.134 176.094 -0.032 0.000 1.020 53 V CA -0.755 61.493 62.300 -0.088 0.000 0.850 53 V CB 1.590 33.265 31.823 -0.247 0.000 0.987 53 V HN 0.838 nan 8.190 nan 0.000 0.436 54 D N 5.679 126.038 120.400 -0.069 0.000 2.425 54 D HA 0.526 5.166 4.640 -0.000 0.000 0.240 54 D C -0.623 175.630 176.300 -0.079 0.000 1.080 54 D CA -0.099 53.850 54.000 -0.083 0.000 0.836 54 D CB 2.209 42.964 40.800 -0.075 0.000 1.125 54 D HN 0.311 nan 8.370 nan 0.000 0.525 55 L N 1.424 122.595 121.223 -0.086 0.000 2.329 55 L HA 0.573 4.913 4.340 -0.000 0.000 0.279 55 L C -0.298 176.526 176.870 -0.077 0.000 1.014 55 L CA -1.100 53.702 54.840 -0.063 0.000 0.814 55 L CB 2.263 44.309 42.059 -0.021 0.000 1.257 55 L HN -0.053 nan 8.230 nan 0.000 0.424 56 V N 4.226 124.099 119.914 -0.068 0.000 2.376 56 V HA 0.354 4.474 4.120 -0.000 0.000 0.287 56 V C -0.566 175.491 176.094 -0.063 0.000 1.015 56 V CA -0.424 61.831 62.300 -0.075 0.000 0.834 56 V CB 1.975 33.751 31.823 -0.079 0.000 1.001 56 V HN 0.436 nan 8.190 nan 0.000 0.428 57 L N 5.553 126.738 121.223 -0.062 0.000 2.296 57 L HA 0.702 5.042 4.340 -0.000 0.000 0.286 57 L C -0.236 176.624 176.870 -0.018 0.000 1.023 57 L CA 0.389 55.211 54.840 -0.029 0.000 0.812 57 L CB 1.430 43.454 42.059 -0.058 0.000 1.223 57 L HN 0.690 nan 8.230 nan 0.000 0.421 58 E N 3.762 124.014 120.200 0.086 0.000 2.317 58 E HA 0.470 4.819 4.350 -0.000 0.000 0.270 58 E C -1.470 175.346 176.600 0.359 0.000 0.885 58 E CA -0.989 55.519 56.400 0.180 0.000 0.760 58 E CB 2.445 32.266 29.700 0.201 0.000 1.227 58 E HN 0.432 nan 8.360 nan 0.000 0.434 59 K N 1.764 122.307 120.400 0.238 0.000 2.270 59 K HA 0.198 4.518 4.320 -0.000 0.000 0.255 59 K C -0.913 175.602 176.600 -0.142 0.000 0.936 59 K CA -0.544 55.724 56.287 -0.031 0.000 0.809 59 K CB 1.593 34.021 32.500 -0.120 0.000 1.131 59 K HN 0.494 nan 8.250 nan 0.000 0.427 60 E N 3.348 123.253 120.200 -0.492 0.000 2.290 60 E HA 0.168 4.518 4.350 -0.000 0.000 0.277 60 E C -1.358 174.952 176.600 -0.482 0.000 1.035 60 E CA -0.438 55.433 56.400 -0.881 0.000 0.873 60 E CB 0.994 29.985 29.700 -1.181 0.000 1.029 60 E HN 0.267 nan 8.360 nan 0.000 0.419 61 V N 3.799 123.474 119.914 -0.398 0.000 2.482 61 V HA 0.367 4.487 4.120 -0.000 0.000 0.295 61 V C 0.122 176.087 176.094 -0.216 0.000 1.026 61 V CA -0.050 62.108 62.300 -0.236 0.000 0.856 61 V CB 1.125 32.862 31.823 -0.144 0.000 1.001 61 V HN 0.914 nan 8.190 nan 0.000 0.424 62 A N 3.957 126.669 122.820 -0.181 0.000 2.745 62 A HA 0.047 4.367 4.320 -0.000 0.000 0.296 62 A C 1.790 179.273 177.584 -0.169 0.000 1.500 62 A CA 1.418 53.370 52.037 -0.143 0.000 0.766 62 A CB -1.518 17.422 19.000 -0.100 0.000 1.030 62 A HN 2.674 nan 8.150 nan 0.000 0.489 63 G N -3.099 105.554 108.800 -0.244 0.000 2.184 63 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.264 63 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.264 63 G C 0.166 174.875 174.900 -0.318 0.000 0.975 63 G CA 0.792 45.738 45.100 -0.257 0.000 0.642 63 G HN 1.474 nan 8.290 nan 0.000 0.536 64 L N -1.462 119.559 121.223 -0.335 0.000 2.313 64 L HA 0.760 5.100 4.340 -0.000 0.000 0.268 64 L C -0.186 176.428 176.870 -0.427 0.000 1.010 64 L CA -1.387 53.292 54.840 -0.269 0.000 0.814 64 L CB 1.254 43.249 42.059 -0.106 0.000 1.304 64 L HN 0.128 nan 8.230 nan 0.000 0.441 65 W N 2.244 123.519 121.300 -0.043 0.000 2.376 65 W HA 0.476 5.136 4.660 -0.000 0.000 0.312 65 W C -0.593 175.895 176.519 -0.052 0.000 1.060 65 W CA -0.446 56.869 57.345 -0.050 0.000 1.221 65 W CB 1.087 30.521 29.460 -0.043 0.000 1.281 65 W HN -0.008 nan 8.180 nan 0.000 0.456 66 I N 3.821 124.468 120.570 0.128 0.000 2.321 66 I HA 0.175 4.345 4.170 -0.000 0.000 0.291 66 I C 0.328 176.470 176.117 0.042 0.000 0.998 66 I CA -1.757 59.574 61.300 0.052 0.000 1.227 66 I CB 0.983 38.982 38.000 -0.002 0.000 1.368 66 I HN 0.401 nan 8.210 nan 0.000 0.466 67 K N 6.261 126.666 120.400 0.008 0.000 2.412 67 K HA 0.237 4.557 4.320 -0.000 0.000 0.281 67 K C -0.539 175.986 176.600 -0.125 0.000 1.027 67 K CA -0.354 55.907 56.287 -0.044 0.000 0.989 67 K CB 0.655 33.127 32.500 -0.047 0.000 0.935 67 K HN 0.367 nan 8.250 nan 0.000 0.475 68 I N 7.614 128.051 120.570 -0.221 0.000 2.304 68 I HA 0.219 4.388 4.170 -0.000 0.000 0.291 68 I C -2.056 173.862 176.117 -0.331 0.000 1.018 68 I CA -2.931 58.104 61.300 -0.442 0.000 1.260 68 I CB 0.577 38.062 38.000 -0.858 0.000 1.390 68 I HN 0.545 nan 8.210 nan 0.000 0.475 69 P HA 0.022 nan 4.420 nan 0.000 0.271 69 P C -0.230 176.980 177.300 -0.150 0.000 1.233 69 P CA -0.447 62.557 63.100 -0.160 0.000 0.789 69 P CB 0.593 32.230 31.700 -0.104 0.000 0.951 70 c N 2.497 121.033 118.600 -0.106 0.000 2.442 70 c HA 0.393 4.963 4.570 -0.000 0.000 0.362 70 c C -0.235 173.831 174.090 -0.041 0.000 1.242 70 c CA 0.438 56.721 56.329 -0.078 0.000 1.741 70 c CB -1.997 40.448 42.510 -0.108 0.000 2.378 70 c HN 0.501 nan 8.230 nan 0.000 0.549 71 T N 5.333 119.880 114.554 -0.011 0.000 2.840 71 T HA 0.305 4.655 4.350 -0.000 0.000 0.287 71 T C -0.636 174.028 174.700 -0.060 0.000 0.991 71 T CA -0.182 61.913 62.100 -0.008 0.000 0.964 71 T CB 0.945 69.831 68.868 0.030 0.000 0.954 71 T HN 0.727 nan 8.240 nan 0.000 0.438 72 D N 3.076 123.423 120.400 -0.088 0.000 2.803 72 D HA -0.234 4.406 4.640 -0.000 0.000 0.233 72 D C 0.592 176.512 176.300 -0.633 0.000 1.182 72 D CA 1.401 55.241 54.000 -0.267 0.000 0.726 72 D CB -1.485 39.119 40.800 -0.327 0.000 0.987 72 D HN 1.084 nan 8.370 nan 0.000 0.412 73 Y N -4.011 116.380 120.300 0.151 0.000 4.236 73 Y HA -0.323 4.227 4.550 -0.000 0.000 0.220 73 Y C -0.430 175.622 175.900 0.253 0.000 1.115 73 Y CA 0.393 58.642 58.100 0.250 0.000 1.811 73 Y CB -2.417 36.238 38.460 0.325 0.000 1.581 73 Y HN 0.428 nan 8.280 nan 0.000 0.643 74 I N 0.537 121.199 120.570 0.154 0.000 2.498 74 I HA 0.749 4.918 4.170 -0.000 0.000 0.290 74 I C 0.792 177.000 176.117 0.151 0.000 1.032 74 I CA -0.319 61.107 61.300 0.210 0.000 1.073 74 I CB 1.800 39.915 38.000 0.191 0.000 1.251 74 I HN 0.637 nan 8.210 nan 0.000 0.426 75 G N 3.564 112.434 108.800 0.117 0.000 2.297 75 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.209 75 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.209 75 G C -0.535 174.323 174.900 -0.071 0.000 1.267 75 G CA -0.741 44.323 45.100 -0.061 0.000 1.127 75 G HN 0.434 nan 8.290 nan 0.000 0.498 76 S N 0.632 116.254 115.700 -0.130 0.000 4.175 76 S HA 0.390 4.860 4.470 -0.000 0.000 0.193 76 S C 0.372 174.883 174.600 -0.148 0.000 1.373 76 S CA 0.105 58.234 58.200 -0.119 0.000 0.908 76 S CB -1.079 62.048 63.200 -0.122 0.000 1.547 76 S HN 0.755 nan 8.310 nan 0.000 0.440 77 c N 1.921 120.412 118.600 -0.183 0.000 2.401 77 c HA 0.569 5.138 4.570 -0.000 0.000 0.365 77 c C 1.080 174.857 174.090 -0.520 0.000 1.250 77 c CA -0.744 55.350 56.329 -0.392 0.000 2.131 77 c CB 0.726 42.897 42.510 -0.565 0.000 2.445 77 c HN 0.439 nan 8.230 nan 0.000 0.550 78 T N 2.667 116.890 114.554 -0.550 0.000 2.797 78 T HA 0.541 4.891 4.350 -0.000 0.000 0.279 78 T C -0.905 173.477 174.700 -0.531 0.000 0.991 78 T CA 0.001 61.860 62.100 -0.402 0.000 0.979 78 T CB 0.301 69.044 68.868 -0.209 0.000 0.943 78 T HN 0.384 nan 8.240 nan 0.000 0.444 79 F N 2.293 122.257 119.950 0.023 0.000 2.366 79 F HA 0.378 4.905 4.527 -0.000 0.000 0.366 79 F C 1.185 176.990 175.800 0.008 0.000 1.096 79 F CA -1.043 57.004 58.000 0.077 0.000 1.060 79 F CB 1.254 40.394 39.000 0.233 0.000 1.282 79 F HN 0.517 nan 8.300 nan 0.000 0.450 80 E N 0.101 120.290 120.200 -0.018 0.000 2.268 80 E HA -0.103 4.247 4.350 -0.000 0.000 0.195 80 E C -0.041 176.384 176.600 -0.291 0.000 0.995 80 E CA 1.095 57.348 56.400 -0.245 0.000 0.836 80 E CB -0.149 29.258 29.700 -0.490 0.000 0.763 80 E HN 0.609 nan 8.360 nan 0.000 0.491 81 H N -1.258 117.932 119.070 0.201 0.000 2.355 81 H HA 0.183 4.739 4.556 -0.000 0.000 0.232 81 H C -0.028 175.410 175.328 0.185 0.000 1.422 81 H CA -0.469 55.674 56.048 0.158 0.000 1.261 81 H CB -0.039 29.783 29.762 0.101 0.000 1.595 81 H HN 0.007 nan 8.280 nan 0.000 0.529 82 F N 0.364 120.399 119.950 0.141 0.000 2.269 82 F HA -0.221 4.306 4.527 -0.000 0.000 0.301 82 F C 1.561 177.401 175.800 0.067 0.000 1.082 82 F CA 1.008 59.055 58.000 0.078 0.000 1.360 82 F CB -0.100 38.936 39.000 0.059 0.000 1.041 82 F HN 0.424 nan 8.300 nan 0.000 0.512 83 c N 0.130 118.799 118.600 0.115 0.000 2.425 83 c HA -0.163 4.407 4.570 -0.000 0.000 0.277 83 c C 2.440 176.496 174.090 -0.057 0.000 1.280 83 c CA 1.068 57.412 56.329 0.025 0.000 1.744 83 c CB -1.102 41.465 42.510 0.094 0.000 1.989 83 c HN 0.424 nan 8.230 nan 0.000 0.491 84 D N 0.742 121.140 120.400 -0.004 0.000 2.117 84 D HA -0.099 4.541 4.640 -0.000 0.000 0.197 84 D C 2.188 178.425 176.300 -0.105 0.000 0.987 84 D CA 0.982 54.966 54.000 -0.026 0.000 0.829 84 D CB -0.455 40.360 40.800 0.025 0.000 0.961 84 D HN 0.261 nan 8.370 nan 0.000 0.460 85 V N 0.966 120.765 119.914 -0.191 0.000 2.287 85 V HA -0.235 3.885 4.120 -0.000 0.000 0.248 85 V C 2.625 178.493 176.094 -0.377 0.000 1.053 85 V CA 1.231 63.339 62.300 -0.320 0.000 1.027 85 V CB -0.496 31.012 31.823 -0.525 0.000 0.646 85 V HN 0.216 nan 8.190 nan 0.000 0.447 86 L N -0.245 120.687 121.223 -0.486 0.000 2.012 86 L HA -0.204 4.136 4.340 -0.000 0.000 0.210 86 L C 2.407 179.185 176.870 -0.154 0.000 1.073 86 L CA 1.745 56.358 54.840 -0.378 0.000 0.748 86 L CB -0.840 41.000 42.059 -0.365 0.000 0.891 86 L HN 0.340 nan 8.230 nan 0.000 0.431 87 D N -0.453 119.926 120.400 -0.036 0.000 2.178 87 D HA -0.207 4.433 4.640 -0.000 0.000 0.201 87 D C 2.137 178.432 176.300 -0.008 0.000 0.980 87 D CA 1.059 55.096 54.000 0.061 0.000 0.842 87 D CB -0.089 40.719 40.800 0.014 0.000 0.948 87 D HN 0.226 nan 8.370 nan 0.000 0.472 88 M N 0.243 119.803 119.600 -0.067 0.000 2.156 88 M HA -0.065 4.415 4.480 -0.000 0.000 0.264 88 M C 1.867 178.119 176.300 -0.080 0.000 1.067 88 M CA 1.013 56.269 55.300 -0.072 0.000 1.131 88 M CB -0.232 32.313 32.600 -0.091 0.000 1.368 88 M HN -0.005 nan 8.290 nan 0.000 0.416 89 L N -0.300 120.853 121.223 -0.117 0.000 2.240 89 L HA 0.047 4.387 4.340 -0.000 0.000 0.211 89 L C 0.597 177.427 176.870 -0.066 0.000 1.106 89 L CA 0.527 55.298 54.840 -0.115 0.000 0.793 89 L CB 0.043 41.999 42.059 -0.171 0.000 0.927 89 L HN 0.182 nan 8.230 nan 0.000 0.446 90 I N 0.043 120.596 120.570 -0.028 0.000 2.750 90 I HA 0.264 4.434 4.170 -0.000 0.000 0.279 90 I C -2.384 173.823 176.117 0.150 0.000 1.206 90 I CA -1.831 59.500 61.300 0.053 0.000 1.101 90 I CB 0.953 38.952 38.000 -0.002 0.000 1.431 90 I HN -0.208 nan 8.210 nan 0.000 0.551 91 P HA -0.045 nan 4.420 nan 0.000 0.269 91 P C 0.461 177.753 177.300 -0.014 0.000 1.211 91 P CA 0.173 63.279 63.100 0.010 0.000 0.781 91 P CB 0.491 32.186 31.700 -0.008 0.000 0.877 92 T N 0.862 115.377 114.554 -0.064 0.000 2.937 92 T HA 0.299 4.649 4.350 -0.000 0.000 0.316 92 T C 1.435 176.099 174.700 -0.060 0.000 1.079 92 T CA 1.622 63.660 62.100 -0.103 0.000 1.131 92 T CB -0.828 67.978 68.868 -0.104 0.000 1.000 92 T HN 0.771 nan 8.240 nan 0.000 0.549 93 G N 3.598 112.360 108.800 -0.062 0.000 2.299 93 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.237 93 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.237 93 G C 0.037 174.929 174.900 -0.014 0.000 1.027 93 G CA 0.080 45.159 45.100 -0.035 0.000 0.619 93 G HN 0.708 nan 8.290 nan 0.000 0.513 94 E N 2.380 122.581 120.200 0.001 0.000 2.331 94 E HA 0.450 4.800 4.350 -0.000 0.000 0.272 94 E C -1.748 174.883 176.600 0.051 0.000 1.036 94 E CA -1.277 55.138 56.400 0.025 0.000 0.864 94 E CB 1.198 30.919 29.700 0.033 0.000 1.035 94 E HN 0.448 nan 8.360 nan 0.000 0.408 95 P HA 0.199 nan 4.420 nan 0.000 0.279 95 P C -0.261 177.073 177.300 0.058 0.000 1.252 95 P CA -0.503 62.626 63.100 0.047 0.000 0.811 95 P CB 0.763 32.477 31.700 0.024 0.000 1.035 96 c N 2.885 121.523 118.600 0.062 0.000 2.662 96 c HA 0.193 4.763 4.570 -0.000 0.000 0.420 96 c C -1.358 172.753 174.090 0.035 0.000 1.314 96 c CA -0.541 55.813 56.329 0.041 0.000 1.963 96 c CB -0.715 41.825 42.510 0.050 0.000 2.686 96 c HN 0.547 nan 8.230 nan 0.000 0.609 97 P HA 0.093 nan 4.420 nan 0.000 0.272 97 P C -0.301 177.035 177.300 0.060 0.000 1.223 97 P CA 0.116 63.240 63.100 0.040 0.000 0.784 97 P CB 0.502 32.228 31.700 0.043 0.000 0.923 98 E N 2.567 122.795 120.200 0.046 0.000 2.404 98 E HA 0.063 4.413 4.350 -0.000 0.000 0.261 98 E C -1.303 175.349 176.600 0.087 0.000 1.074 98 E CA -1.293 55.130 56.400 0.038 0.000 0.917 98 E CB 0.150 29.845 29.700 -0.009 0.000 0.965 98 E HN 0.419 nan 8.360 nan 0.000 0.433 99 P HA 0.042 nan 4.420 nan 0.000 0.257 99 P C 0.916 178.334 177.300 0.196 0.000 1.281 99 P CA 0.097 63.268 63.100 0.119 0.000 0.826 99 P CB 0.372 32.165 31.700 0.155 0.000 1.237 100 L N 0.448 121.770 121.223 0.166 0.000 2.046 100 L HA -0.070 4.270 4.340 -0.000 0.000 0.208 100 L C 2.910 179.849 176.870 0.115 0.000 1.077 100 L CA 1.716 56.654 54.840 0.163 0.000 0.747 100 L CB -1.400 40.735 42.059 0.126 0.000 0.896 100 L HN -0.024 nan 8.230 nan 0.000 0.432 101 R N -0.760 119.775 120.500 0.058 0.000 2.080 101 R HA -0.173 4.167 4.340 -0.000 0.000 0.236 101 R C 2.195 178.471 176.300 -0.039 0.000 1.137 101 R CA 2.066 58.176 56.100 0.018 0.000 0.943 101 R CB -0.413 29.887 30.300 -0.000 0.000 0.846 101 R HN 0.298 nan 8.270 nan 0.000 0.431 102 T N -0.027 114.452 114.554 -0.124 0.000 2.699 102 T HA -0.188 4.162 4.350 -0.000 0.000 0.268 102 T C 0.821 175.272 174.700 -0.416 0.000 1.036 102 T CA 1.570 63.473 62.100 -0.329 0.000 1.147 102 T CB -0.264 68.281 68.868 -0.538 0.000 0.862 102 T HN 0.345 nan 8.240 nan 0.000 0.446 103 Y N 0.484 120.799 120.300 0.026 0.000 2.532 103 Y HA 0.415 4.965 4.550 -0.000 0.000 0.283 103 Y C 1.672 177.603 175.900 0.050 0.000 1.181 103 Y CA -0.626 57.495 58.100 0.034 0.000 1.256 103 Y CB -0.397 38.086 38.460 0.038 0.000 1.112 103 Y HN 0.289 nan 8.280 nan 0.000 0.521 104 G N 0.949 109.821 108.800 0.119 0.000 2.249 104 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.273 104 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.273 104 G C -0.181 174.818 174.900 0.165 0.000 1.036 104 G CA 0.056 45.223 45.100 0.113 0.000 0.824 104 G HN 0.335 nan 8.290 nan 0.000 0.504 105 L N 1.375 122.715 121.223 0.195 0.000 2.307 105 L HA 0.500 4.840 4.340 -0.000 0.000 0.282 105 L C -1.083 175.914 176.870 0.210 0.000 1.051 105 L CA -2.222 52.765 54.840 0.246 0.000 0.804 105 L CB 1.345 43.544 42.059 0.233 0.000 1.197 105 L HN 0.022 nan 8.230 nan 0.000 0.431 106 P HA 0.103 nan 4.420 nan 0.000 0.276 106 P C -0.275 177.155 177.300 0.217 0.000 1.252 106 P CA -0.518 62.702 63.100 0.200 0.000 0.802 106 P CB 1.448 33.266 31.700 0.197 0.000 1.035 107 c N -1.901 116.740 118.600 0.069 0.000 3.489 107 c HA 0.543 5.112 4.570 -0.000 0.000 0.264 107 c C -0.077 173.777 174.090 -0.392 0.000 2.026 107 c CA -0.577 55.724 56.329 -0.046 0.000 1.705 107 c CB -1.872 40.540 42.510 -0.163 0.000 3.389 107 c HN 0.555 nan 8.230 nan 0.000 0.459 108 H N -1.096 117.857 119.070 -0.195 0.000 2.928 108 H HA 0.614 5.169 4.556 -0.000 0.000 0.371 108 H C -0.436 174.406 175.328 -0.810 0.000 1.186 108 H CA -0.356 55.502 56.048 -0.317 0.000 1.134 108 H CB 0.994 30.627 29.762 -0.215 0.000 1.824 108 H HN 0.280 nan 8.280 nan 0.000 0.554 109 c N 3.457 121.836 118.600 -0.369 0.000 2.534 109 c HA 0.328 4.898 4.570 -0.000 0.000 0.385 109 c C -1.660 172.278 174.090 -0.253 0.000 1.264 109 c CA -0.868 55.222 56.329 -0.400 0.000 2.342 109 c CB -0.220 42.271 42.510 -0.031 0.000 2.564 109 c HN 0.594 nan 8.230 nan 0.000 0.603 110 P HA 0.369 nan 4.420 nan 0.000 0.286 110 P C -1.399 175.740 177.300 -0.269 0.000 1.261 110 P CA -0.231 62.779 63.100 -0.151 0.000 0.821 110 P CB 0.568 32.253 31.700 -0.025 0.000 1.013 111 F N 1.517 121.498 119.950 0.051 0.000 2.391 111 F HA 0.295 4.822 4.527 -0.000 0.000 0.359 111 F C 1.411 177.287 175.800 0.126 0.000 1.122 111 F CA -0.508 57.524 58.000 0.053 0.000 1.120 111 F CB 0.966 39.920 39.000 -0.076 0.000 1.142 111 F HN 0.019 nan 8.300 nan 0.000 0.483 112 K N 3.191 123.779 120.400 0.315 0.000 2.380 112 K HA 0.046 4.366 4.320 -0.000 0.000 0.267 112 K C 0.410 177.193 176.600 0.305 0.000 0.990 112 K CA -0.541 55.894 56.287 0.247 0.000 0.946 112 K CB 0.468 33.076 32.500 0.180 0.000 0.937 112 K HN 0.558 nan 8.250 nan 0.000 0.491 113 E N 1.111 121.424 120.200 0.188 0.000 2.415 113 E HA 0.271 4.621 4.350 -0.000 0.000 0.262 113 E C 0.475 177.148 176.600 0.122 0.000 1.038 113 E CA -0.214 56.284 56.400 0.165 0.000 0.921 113 E CB 0.789 30.548 29.700 0.098 0.000 0.950 113 E HN 0.765 nan 8.360 nan 0.000 0.438 114 G N 1.118 109.980 108.800 0.105 0.000 2.340 114 G HA2 0.096 4.056 3.960 -0.000 0.000 0.282 114 G HA3 0.096 4.056 3.960 -0.000 0.000 0.282 114 G C -1.199 173.662 174.900 -0.065 0.000 1.312 114 G CA -0.404 44.672 45.100 -0.040 0.000 0.942 114 G HN 0.605 nan 8.290 nan 0.000 0.495 115 T N 0.567 114.990 114.554 -0.218 0.000 2.823 115 T HA 0.672 5.022 4.350 -0.000 0.000 0.279 115 T C -1.376 173.132 174.700 -0.320 0.000 0.998 115 T CA 0.031 62.054 62.100 -0.129 0.000 0.994 115 T CB 1.084 69.915 68.868 -0.063 0.000 0.960 115 T HN 0.428 nan 8.240 nan 0.000 0.448 116 Y N 0.867 121.172 120.300 0.008 0.000 2.350 116 Y HA 0.541 5.091 4.550 0.000 0.000 0.338 116 Y C 0.365 176.256 175.900 -0.015 0.000 0.961 116 Y CA -0.863 57.243 58.100 0.010 0.000 1.100 116 Y CB 1.915 40.381 38.460 0.010 0.000 1.179 116 Y HN 0.514 nan 8.280 nan 0.000 0.454 117 S N 4.600 120.361 115.700 0.103 0.000 2.502 117 S HA 0.515 4.985 4.470 -0.000 0.000 0.304 117 S C -1.552 173.033 174.600 -0.026 0.000 1.097 117 S CA -0.707 57.504 58.200 0.019 0.000 1.045 117 S CB 1.421 64.614 63.200 -0.012 0.000 1.019 117 S HN 0.549 nan 8.310 nan 0.000 0.481 118 L N 5.031 126.202 121.223 -0.088 0.000 2.353 118 L HA 0.542 4.881 4.340 -0.000 0.000 0.270 118 L C -2.977 173.724 176.870 -0.281 0.000 1.003 118 L CA -2.148 52.580 54.840 -0.187 0.000 0.862 118 L CB 1.069 43.091 42.059 -0.061 0.000 1.221 118 L HN 0.335 nan 8.230 nan 0.000 0.430 119 P HA 0.068 nan 4.420 nan 0.000 0.269 119 P C -0.668 176.460 177.300 -0.288 0.000 1.215 119 P CA -0.076 62.793 63.100 -0.384 0.000 0.780 119 P CB 0.483 31.876 31.700 -0.511 0.000 0.898 120 K N 1.375 121.687 120.400 -0.147 0.000 2.477 120 K HA 0.087 4.407 4.320 -0.000 0.000 0.275 120 K C -0.147 176.404 176.600 -0.081 0.000 1.054 120 K CA 0.928 57.164 56.287 -0.084 0.000 1.135 120 K CB -0.397 32.072 32.500 -0.050 0.000 0.854 120 K HN 0.412 nan 8.250 nan 0.000 0.484 121 S N 2.266 117.926 115.700 -0.067 0.000 2.536 121 S HA 0.165 4.634 4.470 -0.000 0.000 0.287 121 S C -0.720 173.740 174.600 -0.233 0.000 1.101 121 S CA -0.912 57.197 58.200 -0.151 0.000 0.950 121 S CB 2.090 65.171 63.200 -0.197 0.000 1.056 121 S HN 0.577 nan 8.310 nan 0.000 0.481 122 E N 1.146 121.176 120.200 -0.284 0.000 2.343 122 E HA 0.534 4.884 4.350 -0.000 0.000 0.269 122 E C -1.490 174.845 176.600 -0.441 0.000 1.047 122 E CA -0.189 56.084 56.400 -0.213 0.000 0.874 122 E CB 0.594 30.223 29.700 -0.118 0.000 1.033 122 E HN 0.450 nan 8.360 nan 0.000 0.409 123 F N 1.511 121.452 119.950 -0.015 0.000 2.601 123 F HA 0.242 4.769 4.527 -0.000 0.000 0.309 123 F C -0.406 175.385 175.800 -0.014 0.000 1.089 123 F CA -1.034 56.958 58.000 -0.013 0.000 0.940 123 F CB 1.677 40.666 39.000 -0.019 0.000 1.273 123 F HN 0.221 nan 8.300 nan 0.000 0.450 124 V N 1.331 121.360 119.914 0.191 0.000 2.465 124 V HA 0.613 4.733 4.120 -0.000 0.000 0.279 124 V C -0.374 175.777 176.094 0.095 0.000 1.045 124 V CA -0.754 61.606 62.300 0.101 0.000 0.938 124 V CB 1.146 33.008 31.823 0.065 0.000 0.986 124 V HN 0.539 nan 8.190 nan 0.000 0.467 125 V N 7.568 127.515 119.914 0.054 0.000 2.557 125 V HA 0.106 4.225 4.120 -0.000 0.000 0.301 125 V C -0.905 175.199 176.094 0.017 0.000 1.026 125 V CA -0.272 62.043 62.300 0.024 0.000 1.137 125 V CB 0.678 32.502 31.823 0.003 0.000 0.917 125 V HN 0.968 nan 8.190 nan 0.000 0.484 126 P HA -0.131 nan 4.420 nan 0.000 0.229 126 P C 0.380 177.685 177.300 0.008 0.000 1.147 126 P CA 0.787 63.895 63.100 0.013 0.000 0.766 126 P CB 0.008 31.712 31.700 0.005 0.000 0.775 127 D N -1.517 118.878 120.400 -0.008 0.000 2.361 127 D HA 0.139 4.779 4.640 -0.000 0.000 0.239 127 D C 0.845 177.136 176.300 -0.015 0.000 1.200 127 D CA 0.307 54.292 54.000 -0.024 0.000 0.915 127 D CB 0.480 41.256 40.800 -0.041 0.000 1.170 127 D HN -0.103 nan 8.370 nan 0.000 0.444 128 L N 0.134 121.342 121.223 -0.026 0.000 3.738 128 L HA 0.418 4.758 4.340 -0.000 0.000 0.187 128 L C -0.210 176.642 176.870 -0.031 0.000 1.180 128 L CA -0.546 54.283 54.840 -0.018 0.000 0.888 128 L CB 0.330 42.383 42.059 -0.010 0.000 1.666 128 L HN 0.391 nan 8.230 nan 0.000 0.646 129 E N 0.377 120.552 120.200 -0.041 0.000 2.705 129 E HA 0.226 4.576 4.350 -0.000 0.000 0.373 129 E C -0.700 175.863 176.600 -0.062 0.000 1.071 129 E CA 0.040 56.409 56.400 -0.051 0.000 0.790 129 E CB 1.420 31.100 29.700 -0.034 0.000 1.478 129 E HN 0.165 nan 8.360 nan 0.000 0.391 130 L N 0.609 121.776 121.223 -0.093 0.000 3.886 130 L HA 0.499 4.839 4.340 -0.000 0.000 0.194 130 L C -1.936 174.836 176.870 -0.163 0.000 1.190 130 L CA 0.180 54.959 54.840 -0.100 0.000 1.103 130 L CB -0.431 41.583 42.059 -0.075 0.000 1.665 130 L HN 0.109 nan 8.230 nan 0.000 0.752 131 P HA -0.032 nan 4.420 nan 0.000 0.262 131 P C 0.429 177.453 177.300 -0.460 0.000 1.151 131 P CA 1.100 63.926 63.100 -0.456 0.000 0.757 131 P CB 0.328 31.518 31.700 -0.849 0.000 0.754 132 S N 2.736 118.245 115.700 -0.318 0.000 2.406 132 S HA -0.089 4.381 4.470 -0.000 0.000 0.224 132 S C 1.600 176.132 174.600 -0.114 0.000 1.030 132 S CA 0.211 58.326 58.200 -0.141 0.000 0.958 132 S CB -0.747 62.459 63.200 0.010 0.000 0.811 132 S HN 0.734 nan 8.310 nan 0.000 0.489 133 W N 1.029 122.362 121.300 0.055 0.000 2.584 133 W HA 0.349 5.009 4.660 -0.000 0.000 0.264 133 W C 0.436 177.042 176.519 0.146 0.000 1.264 133 W CA -0.585 56.812 57.345 0.086 0.000 1.306 133 W CB -0.789 28.727 29.460 0.094 0.000 1.110 133 W HN 0.223 nan 8.180 nan 0.000 0.606 134 L N 4.475 125.173 121.223 -0.875 0.000 2.451 134 L HA 0.179 4.519 4.340 -0.000 0.000 0.272 134 L C 0.463 177.230 176.870 -0.171 0.000 1.258 134 L CA 0.663 55.109 54.840 -0.657 0.000 1.132 134 L CB -0.688 40.670 42.059 -1.169 0.000 1.361 134 L HN 0.062 nan 8.230 nan 0.000 0.438 135 T N -0.746 113.877 114.554 0.115 0.000 2.858 135 T HA 0.454 4.804 4.350 -0.000 0.000 0.285 135 T C 0.306 175.123 174.700 0.194 0.000 1.052 135 T CA -0.705 61.451 62.100 0.093 0.000 1.009 135 T CB 0.863 69.772 68.868 0.070 0.000 1.241 135 T HN 0.243 nan 8.240 nan 0.000 0.542 136 T N 1.282 115.908 114.554 0.120 0.000 2.923 136 T HA 0.486 4.836 4.350 -0.000 0.000 0.304 136 T C 0.597 175.380 174.700 0.139 0.000 1.044 136 T CA 1.098 63.276 62.100 0.131 0.000 1.141 136 T CB -0.557 68.353 68.868 0.069 0.000 1.023 136 T HN 1.287 nan 8.240 nan 0.000 0.533 137 G N 2.950 111.853 108.800 0.172 0.000 2.341 137 G HA2 0.213 4.173 3.960 -0.000 0.000 0.293 137 G HA3 0.213 4.173 3.960 -0.000 0.000 0.293 137 G C -1.820 173.110 174.900 0.051 0.000 1.298 137 G CA -1.067 44.048 45.100 0.025 0.000 0.868 137 G HN 0.580 nan 8.290 nan 0.000 0.540 138 N N -0.160 118.467 118.700 -0.122 0.000 2.456 138 N HA 0.695 5.435 4.740 -0.000 0.000 0.288 138 N C -1.295 174.193 175.510 -0.036 0.000 1.059 138 N CA -0.004 53.072 53.050 0.045 0.000 0.946 138 N CB 1.372 39.888 38.487 0.048 0.000 1.150 138 N HN 0.440 nan 8.380 nan 0.000 0.479 139 Y N -0.037 120.470 120.300 0.345 0.000 2.605 139 Y HA 0.542 5.091 4.550 -0.000 0.000 0.343 139 Y C 0.390 176.457 175.900 0.279 0.000 1.036 139 Y CA -1.094 57.238 58.100 0.387 0.000 1.065 139 Y CB 1.923 40.545 38.460 0.269 0.000 1.288 139 Y HN 0.393 nan 8.280 nan 0.000 0.481 140 R N 1.505 122.169 120.500 0.274 0.000 2.668 140 R HA 0.861 5.201 4.340 -0.000 0.000 0.272 140 R C -2.270 174.016 176.300 -0.023 0.000 1.019 140 R CA -0.780 55.292 56.100 -0.047 0.000 0.894 140 R CB 2.426 32.401 30.300 -0.541 0.000 1.228 140 R HN 0.828 nan 8.270 nan 0.000 0.460 141 I N 0.746 121.293 120.570 -0.037 0.000 2.802 141 I HA 0.376 4.546 4.170 -0.000 0.000 0.298 141 I C -1.399 174.683 176.117 -0.058 0.000 1.176 141 I CA -0.771 60.513 61.300 -0.028 0.000 1.025 141 I CB 2.590 40.605 38.000 0.024 0.000 1.243 141 I HN 0.907 nan 8.210 nan 0.000 0.424 142 E N 4.922 125.082 120.200 -0.066 0.000 2.199 142 E HA 0.419 4.769 4.350 -0.000 0.000 0.265 142 E C -1.740 174.826 176.600 -0.057 0.000 0.882 142 E CA -0.454 55.905 56.400 -0.067 0.000 0.759 142 E CB 1.846 31.495 29.700 -0.085 0.000 1.148 142 E HN 0.466 nan 8.360 nan 0.000 0.412 143 S N 3.657 119.325 115.700 -0.053 0.000 2.519 143 S HA 0.483 4.953 4.470 -0.000 0.000 0.309 143 S C -1.203 173.354 174.600 -0.072 0.000 1.100 143 S CA -0.567 57.593 58.200 -0.067 0.000 1.059 143 S CB 1.175 64.328 63.200 -0.078 0.000 1.008 143 S HN 0.329 nan 8.310 nan 0.000 0.478 144 V N 5.785 125.654 119.914 -0.077 0.000 2.495 144 V HA 0.580 4.700 4.120 -0.000 0.000 0.298 144 V C -0.527 175.516 176.094 -0.084 0.000 1.031 144 V CA -0.793 61.465 62.300 -0.070 0.000 0.871 144 V CB 1.495 33.284 31.823 -0.057 0.000 0.988 144 V HN 0.815 nan 8.190 nan 0.000 0.432 145 L N 5.516 126.690 121.223 -0.082 0.000 2.322 145 L HA 0.900 5.240 4.340 -0.000 0.000 0.281 145 L C 0.032 176.874 176.870 -0.047 0.000 1.014 145 L CA 0.586 55.374 54.840 -0.088 0.000 0.815 145 L CB 1.823 43.815 42.059 -0.112 0.000 1.247 145 L HN 0.879 nan 8.230 nan 0.000 0.421 146 S N 2.232 117.915 115.700 -0.029 0.000 2.625 146 S HA 0.828 5.297 4.470 -0.000 0.000 0.271 146 S C -0.988 173.619 174.600 0.012 0.000 1.161 146 S CA -0.717 57.477 58.200 -0.009 0.000 0.820 146 S CB 1.598 64.790 63.200 -0.014 0.000 1.137 146 S HN 0.718 nan 8.310 nan 0.000 0.470 147 S N 0.274 115.985 115.700 0.019 0.000 2.668 147 S HA 0.611 5.081 4.470 -0.000 0.000 0.277 147 S C -0.246 174.370 174.600 0.027 0.000 1.170 147 S CA -0.015 58.205 58.200 0.033 0.000 0.994 147 S CB 0.734 63.962 63.200 0.046 0.000 1.051 147 S HN 1.670 nan 8.310 nan 0.000 0.484 148 S N 2.891 118.607 115.700 0.027 0.000 3.533 148 S HA -0.192 4.278 4.470 -0.000 0.000 0.347 148 S C 1.204 175.812 174.600 0.014 0.000 1.101 148 S CA 1.520 59.733 58.200 0.023 0.000 1.009 148 S CB -1.682 61.534 63.200 0.026 0.000 0.916 148 S HN 2.186 nan 8.310 nan 0.000 0.496 149 G N -0.437 108.367 108.800 0.008 0.000 2.199 149 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.254 149 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.254 149 G C -0.104 174.797 174.900 0.001 0.000 0.982 149 G CA 0.728 45.829 45.100 0.002 0.000 0.632 149 G HN 0.814 nan 8.290 nan 0.000 0.529 150 K N 1.015 121.419 120.400 0.006 0.000 2.227 150 K HA 0.594 4.914 4.320 -0.000 0.000 0.280 150 K C 0.601 177.202 176.600 0.002 0.000 1.041 150 K CA -0.865 55.426 56.287 0.006 0.000 0.905 150 K CB 0.496 33.003 32.500 0.012 0.000 1.068 150 K HN 0.333 nan 8.250 nan 0.000 0.470 151 R N 4.622 125.120 120.500 -0.003 0.000 2.442 151 R HA 0.115 4.455 4.340 -0.000 0.000 0.291 151 R C 0.160 176.457 176.300 -0.004 0.000 1.069 151 R CA 0.190 56.285 56.100 -0.008 0.000 1.022 151 R CB 0.288 30.581 30.300 -0.012 0.000 0.976 151 R HN 0.820 nan 8.270 nan 0.000 0.443 152 L N 2.752 123.970 121.223 -0.008 0.000 2.388 152 L HA 0.397 4.737 4.340 -0.000 0.000 0.209 152 L C 1.077 177.939 176.870 -0.012 0.000 1.061 152 L CA 0.436 55.273 54.840 -0.004 0.000 0.834 152 L CB 0.416 42.473 42.059 -0.003 0.000 1.029 152 L HN 0.827 nan 8.230 nan 0.000 0.473 153 G N -1.583 107.201 108.800 -0.026 0.000 2.646 153 G HA2 0.470 4.430 3.960 -0.000 0.000 0.291 153 G HA3 0.470 4.430 3.960 -0.000 0.000 0.291 153 G C -2.283 172.597 174.900 -0.034 0.000 1.445 153 G CA -0.325 44.759 45.100 -0.027 0.000 0.814 153 G HN -0.095 nan 8.290 nan 0.000 0.495 154 c N 1.101 119.687 118.600 -0.022 0.000 2.871 154 c HA 0.775 5.345 4.570 -0.000 0.000 0.378 154 c C -0.877 173.212 174.090 -0.001 0.000 1.052 154 c CA -0.684 55.630 56.329 -0.024 0.000 1.250 154 c CB -0.276 42.220 42.510 -0.023 0.000 1.689 154 c HN 0.964 nan 8.230 nan 0.000 0.506 155 I N 2.255 122.822 120.570 -0.005 0.000 2.865 155 I HA 0.695 4.865 4.170 -0.000 0.000 0.302 155 I C -1.172 174.953 176.117 0.014 0.000 1.140 155 I CA -0.738 60.585 61.300 0.038 0.000 1.021 155 I CB 2.127 40.157 38.000 0.051 0.000 1.233 155 I HN 0.494 nan 8.210 nan 0.000 0.427 156 K N 5.153 125.572 120.400 0.032 0.000 2.345 156 K HA 0.728 5.048 4.320 -0.000 0.000 0.255 156 K C -1.378 175.228 176.600 0.011 0.000 0.934 156 K CA -0.571 55.705 56.287 -0.020 0.000 0.801 156 K CB 2.825 35.282 32.500 -0.071 0.000 1.137 156 K HN 0.553 nan 8.250 nan 0.000 0.424 157 I N 1.755 122.319 120.570 -0.010 0.000 2.608 157 I HA 0.501 4.671 4.170 -0.000 0.000 0.295 157 I C -0.760 175.333 176.117 -0.039 0.000 1.049 157 I CA -0.910 60.383 61.300 -0.010 0.000 1.063 157 I CB 2.166 40.218 38.000 0.085 0.000 1.248 157 I HN 0.620 nan 8.210 nan 0.000 0.424 158 A N 4.489 127.252 122.820 -0.094 0.000 2.355 158 A HA 0.987 5.307 4.320 -0.000 0.000 0.317 158 A C -0.910 176.740 177.584 0.109 0.000 1.094 158 A CA -0.433 51.607 52.037 0.005 0.000 0.764 158 A CB 1.648 20.632 19.000 -0.027 0.000 1.230 158 A HN 0.880 nan 8.150 nan 0.000 0.448 159 A N 0.915 123.891 122.820 0.260 0.000 2.606 159 A HA 0.831 5.151 4.320 -0.000 0.000 0.293 159 A C -0.525 177.269 177.584 0.351 0.000 1.082 159 A CA -0.421 51.825 52.037 0.349 0.000 0.685 159 A CB 1.252 20.487 19.000 0.392 0.000 1.284 159 A HN 1.092 nan 8.150 nan 0.000 0.408 160 S N 0.825 116.705 115.700 0.300 0.000 2.482 160 S HA 0.705 5.175 4.470 -0.000 0.000 0.303 160 S C -0.803 173.942 174.600 0.243 0.000 1.091 160 S CA -0.568 57.804 58.200 0.286 0.000 1.057 160 S CB 1.094 64.414 63.200 0.200 0.000 1.031 160 S HN 0.547 nan 8.310 nan 0.000 0.485 161 L N 2.833 124.228 121.223 0.287 0.000 2.334 161 L HA 0.644 4.984 4.340 -0.000 0.000 0.273 161 L C -0.393 176.571 176.870 0.157 0.000 1.013 161 L CA -0.770 54.183 54.840 0.188 0.000 0.816 161 L CB 1.888 44.048 42.059 0.169 0.000 1.278 161 L HN 0.603 nan 8.230 nan 0.000 0.431 162 K N 1.751 122.208 120.400 0.095 0.000 2.545 162 K HA 0.611 4.931 4.320 -0.000 0.000 0.252 162 K C -0.358 176.269 176.600 0.045 0.000 0.948 162 K CA -0.408 55.921 56.287 0.070 0.000 0.827 162 K CB 1.608 34.143 32.500 0.058 0.000 1.128 162 K HN 0.619 nan 8.250 nan 0.000 0.429 163 G N 3.183 112.006 108.800 0.039 0.000 2.525 163 G HA2 0.672 4.632 3.960 -0.000 0.000 0.287 163 G HA3 0.672 4.632 3.960 -0.000 0.000 0.287 163 G C -0.527 174.380 174.900 0.012 0.000 1.350 163 G CA -0.353 44.757 45.100 0.017 0.000 1.039 163 G HN 0.672 nan 8.290 nan 0.000 0.513 164 I N 0.000 120.572 120.570 0.003 0.000 2.984 164 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 164 I CA 0.000 61.301 61.300 0.002 0.000 1.566 164 I CB 0.000 38.003 38.000 0.006 0.000 1.214 164 I HN 0.000 nan 8.210 nan 0.000 0.494