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 2af9_1_A DATA FIRST_RESID 0 DATA SEQUENCE MSSFSWDNcD EGKDPAVIRS LTLEPDPIVV PGNVTLSVVG STSVPLSSPL DATA SEQUENCE KVDLVLEKEV AGLWIKIPcT DYIGScTFEH FcDVLDMLIP TGEPcPEPLR DATA SEQUENCE TYGLPcHcPF KEGTYSLPKS EFVVPDLELP SWLTTGNYRI ESVLSSSGKR DATA SEQUENCE LGcIKIAASL KGI 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.329 176.300 0.048 0.000 1.140 0 M CA 0.000 55.314 55.300 0.023 0.000 0.988 0 M CB 0.000 32.616 32.600 0.026 0.000 1.302 1 S N 0.488 116.232 115.700 0.073 0.000 2.722 1 S HA 0.966 5.427 4.470 -0.016 0.000 0.292 1 S C 0.581 175.249 174.600 0.113 0.000 1.135 1 S CA 0.047 58.300 58.200 0.089 0.000 1.003 1 S CB 1.478 64.741 63.200 0.106 0.000 1.067 1 S HN 2.146 nan 8.310 nan 0.000 0.546 2 S N 0.266 116.030 115.700 0.107 0.000 2.671 2 S HA 0.553 5.013 4.470 -0.016 0.000 0.272 2 S C -0.312 174.401 174.600 0.188 0.000 1.174 2 S CA -0.768 57.518 58.200 0.144 0.000 1.004 2 S CB -0.208 63.065 63.200 0.123 0.000 1.077 2 S HN 0.721 nan 8.310 nan 0.000 0.553 3 F N 2.117 122.118 119.950 0.085 0.000 2.443 3 F HA 0.518 5.035 4.527 -0.017 0.000 0.353 3 F C 0.265 176.129 175.800 0.107 0.000 1.101 3 F CA 0.166 58.228 58.000 0.104 0.000 1.226 3 F CB 0.414 39.477 39.000 0.106 0.000 1.140 3 F HN 0.849 nan 8.300 nan 0.000 0.557 4 S N 6.539 121.789 115.700 -0.749 0.000 2.570 4 S HA 0.749 5.209 4.470 -0.016 0.000 0.270 4 S C -1.512 172.748 174.600 -0.566 0.000 1.149 4 S CA -0.847 56.966 58.200 -0.645 0.000 0.837 4 S CB 1.853 64.874 63.200 -0.299 0.000 1.124 4 S HN 1.170 nan 8.310 nan 0.000 0.465 5 W N 0.706 121.701 121.300 -0.509 0.000 3.146 5 W HA 0.785 5.436 4.660 -0.016 0.000 0.319 5 W C -2.276 174.128 176.519 -0.192 0.000 1.258 5 W CA -0.531 56.622 57.345 -0.320 0.000 1.189 5 W CB 0.649 29.946 29.460 -0.272 0.000 1.412 5 W HN 0.722 nan 8.180 nan 0.000 0.567 6 D N 1.001 121.421 120.400 0.033 0.000 2.663 6 D HA 0.166 4.797 4.640 -0.016 0.000 0.233 6 D C -0.923 175.456 176.300 0.131 0.000 1.240 6 D CA -0.533 53.383 54.000 -0.140 0.000 0.774 6 D CB 2.128 42.787 40.800 -0.234 0.000 1.443 6 D HN 0.239 nan 8.370 nan 0.000 0.441 7 N N 0.265 119.039 118.700 0.123 0.000 2.530 7 N HA 0.265 4.996 4.740 -0.016 0.000 0.273 7 N C 0.337 175.857 175.510 0.017 0.000 1.173 7 N CA -0.051 53.063 53.050 0.107 0.000 0.967 7 N CB 1.074 39.622 38.487 0.102 0.000 1.109 7 N HN 0.448 nan 8.380 nan 0.000 0.453 8 c N -0.471 118.131 118.600 0.003 0.000 2.534 8 c HA 0.399 4.959 4.570 -0.016 0.000 0.398 8 c C 0.675 174.754 174.090 -0.018 0.000 1.609 8 c CA -0.686 55.629 56.329 -0.023 0.000 1.916 8 c CB 0.029 42.518 42.510 -0.034 0.000 1.954 8 c HN 0.781 nan 8.230 nan 0.000 0.508 9 D N 0.197 120.582 120.400 -0.025 0.000 2.911 9 D HA -0.164 4.466 4.640 -0.016 0.000 0.227 9 D C 0.407 176.697 176.300 -0.017 0.000 1.164 9 D CA 1.578 55.566 54.000 -0.020 0.000 0.782 9 D CB -1.627 39.163 40.800 -0.016 0.000 1.094 9 D HN 0.930 nan 8.370 nan 0.000 0.425 10 E N -2.874 117.312 120.200 -0.023 0.000 2.722 10 E HA -0.263 4.077 4.350 -0.016 0.000 0.265 10 E C 1.011 177.602 176.600 -0.014 0.000 1.081 10 E CA 0.744 57.130 56.400 -0.024 0.000 0.781 10 E CB -1.733 27.953 29.700 -0.022 0.000 1.372 10 E HN 0.691 nan 8.360 nan 0.000 0.423 11 G N 0.187 108.985 108.800 -0.004 0.000 2.203 11 G HA2 -0.405 3.545 3.960 -0.016 0.000 0.263 11 G HA3 -0.405 3.545 3.960 -0.016 0.000 0.263 11 G C 0.606 175.512 174.900 0.011 0.000 1.012 11 G CA 0.966 46.073 45.100 0.013 0.000 0.749 11 G HN 0.388 nan 8.290 nan 0.000 0.512 12 K N -0.197 120.205 120.400 0.003 0.000 2.374 12 K HA 0.109 4.420 4.320 -0.016 0.000 0.196 12 K C 0.307 176.910 176.600 0.006 0.000 1.023 12 K CA -0.034 56.256 56.287 0.004 0.000 1.103 12 K CB 0.346 32.845 32.500 -0.001 0.000 0.848 12 K HN 0.375 nan 8.250 nan 0.000 0.528 13 D N 1.537 121.940 120.400 0.005 0.000 2.360 13 D HA 0.008 4.638 4.640 -0.016 0.000 0.242 13 D C -1.368 174.938 176.300 0.010 0.000 1.184 13 D CA -1.748 52.254 54.000 0.003 0.000 0.930 13 D CB 0.538 41.336 40.800 -0.004 0.000 1.161 13 D HN -0.098 nan 8.370 nan 0.000 0.447 14 P HA -0.070 nan 4.420 nan 0.000 0.218 14 P C -0.172 177.142 177.300 0.024 0.000 1.149 14 P CA 0.975 64.088 63.100 0.021 0.000 0.817 14 P CB 0.342 32.057 31.700 0.024 0.000 0.785 15 A N 0.501 123.327 122.820 0.009 0.000 2.288 15 A HA 0.589 4.899 4.320 -0.016 0.000 0.320 15 A C -0.178 177.405 177.584 -0.003 0.000 1.217 15 A CA -0.498 51.539 52.037 -0.000 0.000 0.840 15 A CB 1.260 20.238 19.000 -0.035 0.000 1.179 15 A HN 0.028 nan 8.150 nan 0.000 0.504 16 V N 0.193 120.113 119.914 0.011 0.000 3.114 16 V HA 0.688 4.799 4.120 -0.016 0.000 0.308 16 V C -0.912 175.192 176.094 0.017 0.000 1.168 16 V CA -1.084 61.233 62.300 0.028 0.000 1.015 16 V CB 1.745 33.604 31.823 0.060 0.000 1.050 16 V HN 0.627 nan 8.190 nan 0.000 0.433 17 I N 2.354 122.940 120.570 0.025 0.000 2.353 17 I HA 0.539 4.699 4.170 -0.016 0.000 0.293 17 I C 1.140 177.306 176.117 0.082 0.000 0.992 17 I CA -0.014 61.240 61.300 -0.078 0.000 1.268 17 I CB 1.456 39.264 38.000 -0.320 0.000 1.387 17 I HN 0.949 nan 8.210 nan 0.000 0.478 18 R N 3.998 124.531 120.500 0.054 0.000 2.128 18 R HA 0.092 4.422 4.340 -0.016 0.000 0.211 18 R C 0.154 176.618 176.300 0.274 0.000 1.067 18 R CA 0.591 56.796 56.100 0.175 0.000 1.010 18 R CB 0.528 30.881 30.300 0.088 0.000 0.922 18 R HN 0.773 nan 8.270 nan 0.000 0.457 19 S N -0.250 115.480 115.700 0.051 0.000 2.537 19 S HA 0.556 5.016 4.470 -0.016 0.000 0.270 19 S C -1.426 173.007 174.600 -0.278 0.000 1.142 19 S CA -1.022 57.240 58.200 0.102 0.000 0.870 19 S CB 2.141 65.410 63.200 0.116 0.000 1.112 19 S HN 0.086 nan 8.310 nan 0.000 0.466 20 L N 1.661 122.728 121.223 -0.260 0.000 2.588 20 L HA 0.794 5.124 4.340 -0.016 0.000 0.263 20 L C -0.910 175.983 176.870 0.038 0.000 0.935 20 L CA 0.229 54.831 54.840 -0.397 0.000 0.891 20 L CB 2.042 43.429 42.059 -1.120 0.000 1.318 20 L HN 1.174 nan 8.230 nan 0.000 0.409 21 T N 2.488 117.030 114.554 -0.021 0.000 2.876 21 T HA 0.793 5.134 4.350 -0.016 0.000 0.289 21 T C -1.289 173.221 174.700 -0.315 0.000 1.014 21 T CA -0.639 61.435 62.100 -0.043 0.000 0.986 21 T CB 1.710 70.570 68.868 -0.013 0.000 1.021 21 T HN 0.684 nan 8.240 nan 0.000 0.458 22 L N 1.766 122.566 121.223 -0.706 0.000 2.482 22 L HA 0.629 4.960 4.340 -0.016 0.000 0.269 22 L C -1.036 175.541 176.870 -0.488 0.000 0.967 22 L CA -0.267 54.172 54.840 -0.669 0.000 0.851 22 L CB 1.674 43.118 42.059 -1.024 0.000 1.242 22 L HN 0.919 nan 8.230 nan 0.000 0.404 23 E N 5.982 126.043 120.200 -0.231 0.000 2.312 23 E HA 0.612 4.952 4.350 -0.016 0.000 0.267 23 E C -2.661 173.897 176.600 -0.071 0.000 0.894 23 E CA -1.924 54.400 56.400 -0.126 0.000 0.773 23 E CB 2.162 31.820 29.700 -0.071 0.000 1.241 23 E HN 0.384 nan 8.360 nan 0.000 0.432 24 P HA 0.168 nan 4.420 nan 0.000 0.279 24 P C -0.979 176.310 177.300 -0.018 0.000 1.276 24 P CA -0.286 62.800 63.100 -0.023 0.000 0.801 24 P CB 0.791 32.490 31.700 -0.001 0.000 1.127 25 D N 0.110 120.519 120.400 0.015 0.000 2.505 25 D HA 0.426 5.056 4.640 -0.016 0.000 0.250 25 D C -2.164 174.173 176.300 0.063 0.000 1.164 25 D CA -2.008 52.025 54.000 0.055 0.000 0.870 25 D CB 0.115 40.972 40.800 0.095 0.000 1.160 25 D HN 0.106 nan 8.370 nan 0.000 0.549 26 P HA 0.305 nan 4.420 nan 0.000 0.273 26 P C -0.097 177.234 177.300 0.051 0.000 1.250 26 P CA -0.404 62.742 63.100 0.076 0.000 0.793 26 P CB 0.698 32.443 31.700 0.076 0.000 1.011 27 I N 0.379 120.981 120.570 0.053 0.000 2.416 27 I HA 0.101 4.261 4.170 -0.016 0.000 0.288 27 I C -0.216 175.919 176.117 0.029 0.000 1.051 27 I CA -0.629 60.686 61.300 0.025 0.000 1.375 27 I CB 0.789 38.797 38.000 0.015 0.000 1.407 27 I HN -0.033 nan 8.210 nan 0.000 0.516 28 V N 7.702 127.628 119.914 0.020 0.000 2.406 28 V HA 0.251 4.362 4.120 -0.016 0.000 0.272 28 V C 0.026 176.127 176.094 0.013 0.000 1.043 28 V CA -0.519 61.793 62.300 0.021 0.000 0.915 28 V CB 1.672 33.506 31.823 0.019 0.000 0.988 28 V HN 0.482 nan 8.190 nan 0.000 0.466 29 V N 8.200 128.122 119.914 0.012 0.000 2.448 29 V HA 0.606 4.717 4.120 -0.016 0.000 0.295 29 V C -2.335 173.760 176.094 0.002 0.000 1.025 29 V CA -2.205 60.096 62.300 0.002 0.000 0.859 29 V CB 2.557 34.376 31.823 -0.008 0.000 0.988 29 V HN 0.761 nan 8.190 nan 0.000 0.431 30 P HA 0.648 nan 4.420 nan 0.000 0.272 30 P C -0.011 177.292 177.300 0.005 0.000 1.240 30 P CA 0.401 63.501 63.100 0.000 0.000 0.791 30 P CB 0.865 32.566 31.700 0.000 0.000 0.978 31 G N 0.144 108.948 108.800 0.006 0.000 2.356 31 G HA2 0.289 4.239 3.960 -0.016 0.000 0.288 31 G HA3 0.289 4.239 3.960 -0.016 0.000 0.288 31 G C -1.948 172.962 174.900 0.016 0.000 1.302 31 G CA -0.836 44.270 45.100 0.010 0.000 0.887 31 G HN 0.594 nan 8.290 nan 0.000 0.521 32 N N -1.240 117.471 118.700 0.019 0.000 2.402 32 N HA 0.785 5.515 4.740 -0.016 0.000 0.294 32 N C -0.283 175.247 175.510 0.033 0.000 1.203 32 N CA -0.401 52.670 53.050 0.033 0.000 0.838 32 N CB 2.269 40.773 38.487 0.028 0.000 1.306 32 N HN 1.413 nan 8.380 nan 0.000 0.510 33 V N -3.681 116.272 119.914 0.064 0.000 3.001 33 V HA 0.817 4.927 4.120 -0.016 0.000 0.314 33 V C -0.704 175.454 176.094 0.105 0.000 1.099 33 V CA -0.656 61.673 62.300 0.048 0.000 0.989 33 V CB 1.752 33.581 31.823 0.011 0.000 1.040 33 V HN 0.704 nan 8.190 nan 0.000 0.434 34 T N 4.517 119.102 114.554 0.051 0.000 2.786 34 T HA 0.703 5.043 4.350 -0.016 0.000 0.283 34 T C -0.764 173.963 174.700 0.046 0.000 0.992 34 T CA -0.126 62.015 62.100 0.069 0.000 0.954 34 T CB 1.110 69.984 68.868 0.009 0.000 0.934 34 T HN 0.924 nan 8.240 nan 0.000 0.440 35 L N 3.522 124.835 121.223 0.150 0.000 2.346 35 L HA 0.866 5.196 4.340 -0.016 0.000 0.274 35 L C -0.394 176.499 176.870 0.038 0.000 1.007 35 L CA -0.132 54.738 54.840 0.050 0.000 0.818 35 L CB 1.926 43.991 42.059 0.011 0.000 1.284 35 L HN 0.713 nan 8.230 nan 0.000 0.424 36 S N 3.660 119.332 115.700 -0.047 0.000 2.549 36 S HA 0.898 5.358 4.470 -0.016 0.000 0.280 36 S C -1.292 173.247 174.600 -0.102 0.000 1.109 36 S CA -0.573 57.587 58.200 -0.067 0.000 0.905 36 S CB 1.810 64.973 63.200 -0.062 0.000 1.081 36 S HN 1.063 nan 8.310 nan 0.000 0.477 37 V N 1.732 121.581 119.914 -0.109 0.000 3.077 37 V HA 0.744 4.855 4.120 -0.016 0.000 0.299 37 V C -1.903 174.131 176.094 -0.101 0.000 1.276 37 V CA -0.423 61.793 62.300 -0.140 0.000 0.993 37 V CB 1.999 33.714 31.823 -0.179 0.000 1.076 37 V HN 1.067 nan 8.190 nan 0.000 0.434 38 V N 5.076 124.932 119.914 -0.098 0.000 2.577 38 V HA 0.992 5.102 4.120 -0.016 0.000 0.303 38 V C 0.444 176.515 176.094 -0.039 0.000 1.042 38 V CA 0.418 62.694 62.300 -0.040 0.000 0.872 38 V CB 1.464 33.278 31.823 -0.014 0.000 0.998 38 V HN 1.279 nan 8.190 nan 0.000 0.423 39 G N 2.496 111.306 108.800 0.017 0.000 2.694 39 G HA2 0.851 4.801 3.960 -0.016 0.000 0.290 39 G HA3 0.851 4.801 3.960 -0.016 0.000 0.290 39 G C -0.969 173.999 174.900 0.113 0.000 1.386 39 G CA -0.172 44.944 45.100 0.026 0.000 0.872 39 G HN 1.036 nan 8.290 nan 0.000 0.475 40 S N -1.608 114.153 115.700 0.101 0.000 2.570 40 S HA 0.819 5.280 4.470 -0.016 0.000 0.270 40 S C -1.090 173.579 174.600 0.115 0.000 1.149 40 S CA -0.600 57.685 58.200 0.140 0.000 0.837 40 S CB 2.095 65.345 63.200 0.082 0.000 1.124 40 S HN 1.196 nan 8.310 nan 0.000 0.465 41 T N 0.367 115.010 114.554 0.148 0.000 2.921 41 T HA 0.527 4.867 4.350 -0.016 0.000 0.297 41 T C 0.705 175.466 174.700 0.102 0.000 1.013 41 T CA 0.014 62.178 62.100 0.106 0.000 0.990 41 T CB 1.333 70.263 68.868 0.103 0.000 1.023 41 T HN 1.132 nan 8.240 nan 0.000 0.447 42 S N 2.852 118.594 115.700 0.070 0.000 2.603 42 S HA 0.319 4.780 4.470 -0.016 0.000 0.220 42 S C 0.671 175.307 174.600 0.061 0.000 0.967 42 S CA 0.285 58.520 58.200 0.059 0.000 0.920 42 S CB -0.677 62.548 63.200 0.042 0.000 0.773 42 S HN 1.073 nan 8.310 nan 0.000 0.529 43 V N -3.670 116.287 119.914 0.072 0.000 3.114 43 V HA 0.725 4.835 4.120 -0.016 0.000 0.308 43 V C -3.492 172.659 176.094 0.096 0.000 1.168 43 V CA -2.998 59.344 62.300 0.071 0.000 1.015 43 V CB 1.407 33.263 31.823 0.055 0.000 1.050 43 V HN -0.134 nan 8.190 nan 0.000 0.433 44 P HA 0.421 nan 4.420 nan 0.000 0.271 44 P C -0.845 176.531 177.300 0.126 0.000 1.218 44 P CA -0.049 63.125 63.100 0.123 0.000 0.780 44 P CB 0.397 32.154 31.700 0.095 0.000 0.901 45 L N 2.115 123.446 121.223 0.179 0.000 2.283 45 L HA 0.337 4.667 4.340 -0.016 0.000 0.281 45 L C 0.237 177.233 176.870 0.211 0.000 1.033 45 L CA -0.067 54.888 54.840 0.192 0.000 0.848 45 L CB 0.595 42.793 42.059 0.231 0.000 1.226 45 L HN 0.300 nan 8.230 nan 0.000 0.429 46 S N 0.877 116.660 115.700 0.139 0.000 2.593 46 S HA 0.339 4.799 4.470 -0.016 0.000 0.297 46 S C 0.006 174.674 174.600 0.114 0.000 1.112 46 S CA -0.481 57.783 58.200 0.108 0.000 1.043 46 S CB 2.027 65.269 63.200 0.071 0.000 1.054 46 S HN 0.587 nan 8.310 nan 0.000 0.516 47 S N 3.024 118.784 115.700 0.100 0.000 2.558 47 S HA 0.228 4.688 4.470 -0.016 0.000 0.288 47 S C -2.240 172.411 174.600 0.084 0.000 1.318 47 S CA -0.883 57.381 58.200 0.106 0.000 1.056 47 S CB -0.143 63.108 63.200 0.085 0.000 0.853 47 S HN 0.473 nan 8.310 nan 0.000 0.505 48 P HA 0.413 nan 4.420 nan 0.000 0.288 48 P C -1.299 176.065 177.300 0.107 0.000 1.267 48 P CA -0.584 62.578 63.100 0.102 0.000 0.815 48 P CB 0.678 32.424 31.700 0.076 0.000 0.989 49 L N 2.347 123.664 121.223 0.156 0.000 2.341 49 L HA 0.511 4.841 4.340 -0.016 0.000 0.278 49 L C 0.456 177.402 176.870 0.128 0.000 1.005 49 L CA -0.746 54.186 54.840 0.153 0.000 0.818 49 L CB 2.158 44.383 42.059 0.276 0.000 1.259 49 L HN 0.382 nan 8.230 nan 0.000 0.418 50 K N 2.769 123.195 120.400 0.043 0.000 2.292 50 K HA 0.648 4.958 4.320 -0.016 0.000 0.257 50 K C -1.529 175.057 176.600 -0.023 0.000 0.940 50 K CA -0.551 55.750 56.287 0.024 0.000 0.811 50 K CB 2.054 34.549 32.500 -0.009 0.000 1.120 50 K HN 0.343 nan 8.250 nan 0.000 0.428 51 V N 4.113 124.036 119.914 0.015 0.000 2.409 51 V HA 0.267 4.378 4.120 -0.016 0.000 0.291 51 V C -0.777 175.333 176.094 0.028 0.000 1.020 51 V CA -0.785 61.498 62.300 -0.029 0.000 0.848 51 V CB 1.590 33.365 31.823 -0.081 0.000 0.990 51 V HN 0.825 nan 8.190 nan 0.000 0.430 52 D N 5.437 125.816 120.400 -0.035 0.000 2.381 52 D HA 0.534 5.164 4.640 -0.016 0.000 0.235 52 D C -0.757 175.510 176.300 -0.055 0.000 1.068 52 D CA -0.171 53.792 54.000 -0.062 0.000 0.832 52 D CB 2.423 43.184 40.800 -0.065 0.000 1.101 52 D HN 0.330 nan 8.370 nan 0.000 0.515 53 L N 1.733 122.917 121.223 -0.065 0.000 2.329 53 L HA 0.546 4.877 4.340 -0.016 0.000 0.279 53 L C -0.322 176.517 176.870 -0.051 0.000 1.014 53 L CA -1.053 53.761 54.840 -0.044 0.000 0.814 53 L CB 2.331 44.386 42.059 -0.007 0.000 1.257 53 L HN -0.028 nan 8.230 nan 0.000 0.424 54 V N 4.132 124.023 119.914 -0.037 0.000 2.409 54 V HA 0.370 4.480 4.120 -0.016 0.000 0.290 54 V C -0.592 175.498 176.094 -0.007 0.000 1.017 54 V CA -0.428 61.856 62.300 -0.027 0.000 0.841 54 V CB 2.005 33.807 31.823 -0.034 0.000 1.003 54 V HN 0.440 nan 8.190 nan 0.000 0.426 55 L N 5.506 126.741 121.223 0.020 0.000 2.322 55 L HA 0.729 5.059 4.340 -0.016 0.000 0.281 55 L C -0.275 176.667 176.870 0.119 0.000 1.014 55 L CA 0.399 55.278 54.840 0.066 0.000 0.815 55 L CB 1.611 43.706 42.059 0.061 0.000 1.247 55 L HN 0.692 nan 8.230 nan 0.000 0.421 56 E N 3.699 124.011 120.200 0.188 0.000 2.343 56 E HA 0.495 4.835 4.350 -0.016 0.000 0.270 56 E C -1.538 175.325 176.600 0.439 0.000 0.895 56 E CA -1.028 55.541 56.400 0.282 0.000 0.767 56 E CB 2.550 32.410 29.700 0.267 0.000 1.248 56 E HN 0.446 nan 8.360 nan 0.000 0.440 57 K N 1.602 122.194 120.400 0.320 0.000 2.378 57 K HA 0.220 4.531 4.320 -0.016 0.000 0.252 57 K C -1.147 175.332 176.600 -0.203 0.000 0.931 57 K CA -0.562 55.726 56.287 0.001 0.000 0.794 57 K CB 1.804 34.243 32.500 -0.102 0.000 1.181 57 K HN 0.485 nan 8.250 nan 0.000 0.425 58 E N 3.293 123.081 120.200 -0.686 0.000 2.180 58 E HA 0.200 4.540 4.350 -0.016 0.000 0.283 58 E C -1.372 174.920 176.600 -0.513 0.000 1.061 58 E CA -0.521 55.287 56.400 -0.986 0.000 0.861 58 E CB 0.972 29.823 29.700 -1.415 0.000 1.056 58 E HN 0.262 nan 8.360 nan 0.000 0.407 59 V N 3.852 123.555 119.914 -0.353 0.000 2.482 59 V HA 0.417 4.528 4.120 -0.016 0.000 0.295 59 V C 0.142 176.134 176.094 -0.171 0.000 1.026 59 V CA -0.087 62.093 62.300 -0.200 0.000 0.856 59 V CB 1.234 32.994 31.823 -0.105 0.000 1.001 59 V HN 0.912 nan 8.190 nan 0.000 0.424 60 A N 3.997 126.729 122.820 -0.146 0.000 2.791 60 A HA 0.040 4.350 4.320 -0.016 0.000 0.292 60 A C 1.776 179.283 177.584 -0.129 0.000 1.487 60 A CA 1.362 53.332 52.037 -0.112 0.000 0.760 60 A CB -1.556 17.401 19.000 -0.073 0.000 1.031 60 A HN 2.682 nan 8.150 nan 0.000 0.503 61 G N -2.929 105.754 108.800 -0.195 0.000 2.189 61 G HA2 -0.233 3.718 3.960 -0.016 0.000 0.267 61 G HA3 -0.233 3.718 3.960 -0.016 0.000 0.267 61 G C 0.096 174.876 174.900 -0.201 0.000 0.975 61 G CA 0.779 45.761 45.100 -0.195 0.000 0.644 61 G HN 1.535 nan 8.290 nan 0.000 0.537 62 L N -0.517 120.584 121.223 -0.203 0.000 2.313 62 L HA 0.563 4.893 4.340 -0.016 0.000 0.283 62 L C 0.059 176.839 176.870 -0.151 0.000 1.013 62 L CA -1.175 53.599 54.840 -0.110 0.000 0.816 62 L CB 1.050 43.086 42.059 -0.038 0.000 1.236 62 L HN 0.164 nan 8.230 nan 0.000 0.419 63 W N 5.624 126.910 121.300 -0.023 0.000 2.419 63 W HA 0.395 5.051 4.660 -0.007 0.000 0.312 63 W C 0.234 176.745 176.519 -0.014 0.000 1.323 63 W CA -0.277 57.054 57.345 -0.024 0.000 1.293 63 W CB 0.559 30.008 29.460 -0.018 0.000 1.324 63 W HN 0.280 nan 8.180 nan 0.000 0.512 64 I N 1.067 121.751 120.570 0.190 0.000 2.441 64 I HA 0.491 4.651 4.170 -0.016 0.000 0.295 64 I C -0.280 175.921 176.117 0.139 0.000 0.994 64 I CA -1.387 59.988 61.300 0.126 0.000 1.144 64 I CB 1.656 39.693 38.000 0.060 0.000 1.314 64 I HN 0.234 nan 8.210 nan 0.000 0.445 65 K N 6.771 127.234 120.400 0.104 0.000 2.349 65 K HA 0.418 4.728 4.320 -0.016 0.000 0.288 65 K C -0.670 175.975 176.600 0.075 0.000 1.058 65 K CA -0.455 55.884 56.287 0.087 0.000 0.953 65 K CB 0.684 33.217 32.500 0.055 0.000 0.997 65 K HN 0.692 nan 8.250 nan 0.000 0.477 66 I N 8.117 128.738 120.570 0.085 0.000 2.379 66 I HA 0.123 4.283 4.170 -0.016 0.000 0.290 66 I C -1.958 174.185 176.117 0.043 0.000 1.063 66 I CA -2.285 59.059 61.300 0.074 0.000 1.351 66 I CB 0.936 38.994 38.000 0.098 0.000 1.410 66 I HN 0.485 nan 8.210 nan 0.000 0.505 67 P HA -0.030 nan 4.420 nan 0.000 0.272 67 P C -0.560 176.745 177.300 0.007 0.000 1.230 67 P CA -0.541 62.568 63.100 0.015 0.000 0.788 67 P CB 0.489 32.200 31.700 0.019 0.000 0.949 68 c N 2.663 121.255 118.600 -0.012 0.000 2.464 68 c HA 0.418 4.978 4.570 -0.016 0.000 0.370 68 c C -0.301 173.794 174.090 0.008 0.000 1.267 68 c CA 0.589 56.904 56.329 -0.022 0.000 1.781 68 c CB -2.050 40.417 42.510 -0.071 0.000 2.431 68 c HN 0.509 nan 8.230 nan 0.000 0.556 69 T N 5.431 120.005 114.554 0.034 0.000 2.928 69 T HA 0.329 4.670 4.350 -0.016 0.000 0.296 69 T C -0.533 174.220 174.700 0.088 0.000 1.000 69 T CA -0.279 61.852 62.100 0.051 0.000 0.989 69 T CB 1.157 70.052 68.868 0.044 0.000 1.005 69 T HN 0.713 nan 8.240 nan 0.000 0.442 70 D N 1.811 122.271 120.400 0.101 0.000 2.708 70 D HA -0.251 4.379 4.640 -0.016 0.000 0.236 70 D C 0.331 176.802 176.300 0.285 0.000 1.146 70 D CA 1.476 55.562 54.000 0.143 0.000 0.662 70 D CB -1.236 39.628 40.800 0.106 0.000 1.059 70 D HN 1.003 nan 8.370 nan 0.000 0.428 71 Y N -2.688 117.671 120.300 0.099 0.000 4.936 71 Y HA -0.369 4.171 4.550 -0.015 0.000 0.260 71 Y C -0.216 175.807 175.900 0.205 0.000 0.928 71 Y CA 1.406 59.629 58.100 0.205 0.000 1.869 71 Y CB -1.387 37.198 38.460 0.208 0.000 1.344 71 Y HN 0.423 nan 8.280 nan 0.000 0.521 72 I N 0.705 121.373 120.570 0.162 0.000 2.530 72 I HA 0.857 5.017 4.170 -0.016 0.000 0.297 72 I C 0.535 176.669 176.117 0.029 0.000 1.011 72 I CA 0.537 61.875 61.300 0.063 0.000 1.107 72 I CB 1.993 40.041 38.000 0.080 0.000 1.285 72 I HN 0.837 nan 8.210 nan 0.000 0.436 73 G N 3.902 112.706 108.800 0.005 0.000 2.428 73 G HA2 -0.116 3.834 3.960 -0.016 0.000 0.202 73 G HA3 -0.116 3.834 3.960 -0.016 0.000 0.202 73 G C -0.466 174.421 174.900 -0.022 0.000 1.247 73 G CA -0.340 44.763 45.100 0.005 0.000 1.020 73 G HN 0.897 nan 8.290 nan 0.000 0.529 74 S N 0.637 116.321 115.700 -0.026 0.000 4.175 74 S HA 0.403 4.863 4.470 -0.016 0.000 0.193 74 S C 0.524 175.053 174.600 -0.119 0.000 1.373 74 S CA 0.178 58.346 58.200 -0.053 0.000 0.908 74 S CB -1.019 62.163 63.200 -0.030 0.000 1.547 74 S HN 0.773 nan 8.310 nan 0.000 0.440 75 c N 1.617 120.096 118.600 -0.202 0.000 2.362 75 c HA 0.616 5.177 4.570 -0.016 0.000 0.363 75 c C 1.058 174.820 174.090 -0.547 0.000 1.220 75 c CA -0.728 55.352 56.329 -0.415 0.000 2.379 75 c CB 0.953 43.087 42.510 -0.627 0.000 2.351 75 c HN 0.443 nan 8.230 nan 0.000 0.582 76 T N 1.856 116.057 114.554 -0.588 0.000 2.786 76 T HA 0.473 4.813 4.350 -0.016 0.000 0.283 76 T C -0.897 173.483 174.700 -0.533 0.000 0.992 76 T CA 0.051 61.899 62.100 -0.421 0.000 0.954 76 T CB 0.169 68.910 68.868 -0.210 0.000 0.934 76 T HN 0.380 nan 8.240 nan 0.000 0.440 77 F N 2.198 122.146 119.950 -0.005 0.000 2.308 77 F HA 0.357 4.874 4.527 -0.017 0.000 0.370 77 F C 1.469 177.277 175.800 0.014 0.000 1.100 77 F CA -0.837 57.192 58.000 0.050 0.000 1.108 77 F CB 1.217 40.282 39.000 0.109 0.000 1.293 77 F HN 0.483 nan 8.300 nan 0.000 0.478 78 E N 0.719 120.952 120.200 0.054 0.000 2.208 78 E HA -0.101 4.239 4.350 -0.016 0.000 0.193 78 E C 0.866 177.300 176.600 -0.277 0.000 0.988 78 E CA 1.181 57.474 56.400 -0.178 0.000 0.828 78 E CB 0.029 29.499 29.700 -0.383 0.000 0.763 78 E HN 0.464 nan 8.360 nan 0.000 0.478 79 H N -0.927 118.279 119.070 0.227 0.000 2.481 79 H HA 0.071 4.618 4.556 -0.016 0.000 0.273 79 H C 0.484 175.937 175.328 0.208 0.000 1.145 79 H CA -0.270 55.890 56.048 0.187 0.000 0.964 79 H CB -0.323 29.518 29.762 0.130 0.000 1.722 79 H HN 0.156 nan 8.280 nan 0.000 0.573 80 F N 1.355 121.405 119.950 0.168 0.000 2.085 80 F HA -0.361 4.157 4.527 -0.016 0.000 0.299 80 F C 1.953 177.820 175.800 0.111 0.000 1.096 80 F CA 1.644 59.710 58.000 0.109 0.000 1.227 80 F CB -0.476 38.572 39.000 0.079 0.000 0.983 80 F HN 0.210 nan 8.300 nan 0.000 0.482 81 c N 0.530 119.177 118.600 0.077 0.000 2.446 81 c HA -0.158 4.402 4.570 -0.016 0.000 0.277 81 c C 2.522 176.587 174.090 -0.042 0.000 1.275 81 c CA 1.135 57.444 56.329 -0.033 0.000 1.727 81 c CB -1.170 41.403 42.510 0.104 0.000 2.010 81 c HN 0.520 nan 8.230 nan 0.000 0.486 82 D N 0.721 121.148 120.400 0.045 0.000 2.144 82 D HA -0.092 4.539 4.640 -0.016 0.000 0.200 82 D C 2.180 178.469 176.300 -0.017 0.000 0.978 82 D CA 1.026 55.041 54.000 0.025 0.000 0.833 82 D CB -0.445 40.382 40.800 0.044 0.000 0.961 82 D HN 0.306 nan 8.370 nan 0.000 0.470 83 V N 1.653 121.553 119.914 -0.024 0.000 2.332 83 V HA -0.229 3.881 4.120 -0.016 0.000 0.248 83 V C 2.705 178.724 176.094 -0.125 0.000 1.055 83 V CA 1.170 63.435 62.300 -0.059 0.000 1.038 83 V CB -0.510 31.287 31.823 -0.043 0.000 0.651 83 V HN 0.198 nan 8.190 nan 0.000 0.450 84 L N -0.244 120.843 121.223 -0.226 0.000 2.079 84 L HA -0.200 4.130 4.340 -0.016 0.000 0.210 84 L C 2.351 179.162 176.870 -0.098 0.000 1.081 84 L CA 1.609 56.300 54.840 -0.249 0.000 0.752 84 L CB -0.751 41.087 42.059 -0.369 0.000 0.896 84 L HN 0.365 nan 8.230 nan 0.000 0.433 85 D N -0.366 120.030 120.400 -0.006 0.000 2.149 85 D HA -0.136 4.494 4.640 -0.016 0.000 0.201 85 D C 2.350 178.668 176.300 0.030 0.000 0.972 85 D CA 1.170 55.219 54.000 0.082 0.000 0.835 85 D CB -0.029 40.797 40.800 0.044 0.000 0.966 85 D HN 0.321 nan 8.370 nan 0.000 0.476 86 M N -0.176 119.417 119.600 -0.011 0.000 2.132 86 M HA -0.116 4.354 4.480 -0.016 0.000 0.263 86 M C 1.834 178.121 176.300 -0.022 0.000 1.065 86 M CA 0.866 56.154 55.300 -0.020 0.000 1.122 86 M CB -0.111 32.470 32.600 -0.032 0.000 1.365 86 M HN -0.004 nan 8.290 nan 0.000 0.411 87 L N -0.141 121.058 121.223 -0.040 0.000 2.141 87 L HA 0.004 4.334 4.340 -0.016 0.000 0.209 87 L C 0.822 177.679 176.870 -0.021 0.000 1.094 87 L CA 1.432 56.245 54.840 -0.044 0.000 0.763 87 L CB -0.214 41.802 42.059 -0.073 0.000 0.908 87 L HN 0.228 nan 8.230 nan 0.000 0.437 88 I N -0.534 120.042 120.570 0.010 0.000 2.641 88 I HA 0.244 4.404 4.170 -0.016 0.000 0.275 88 I C -2.376 173.842 176.117 0.169 0.000 1.129 88 I CA -1.732 59.617 61.300 0.081 0.000 1.094 88 I CB 1.344 39.379 38.000 0.058 0.000 1.232 88 I HN -0.162 nan 8.210 nan 0.000 0.503 89 P HA 0.003 nan 4.420 nan 0.000 0.269 89 P C 0.179 177.474 177.300 -0.008 0.000 1.211 89 P CA 0.043 63.158 63.100 0.025 0.000 0.781 89 P CB 0.338 32.040 31.700 0.003 0.000 0.877 90 T N -0.956 113.558 114.554 -0.067 0.000 2.934 90 T HA 0.303 4.643 4.350 -0.016 0.000 0.306 90 T C 1.278 175.934 174.700 -0.074 0.000 1.042 90 T CA 0.385 62.411 62.100 -0.122 0.000 1.145 90 T CB -0.367 68.434 68.868 -0.111 0.000 0.982 90 T HN 0.875 nan 8.240 nan 0.000 0.544 91 G N 1.863 110.614 108.800 -0.081 0.000 2.234 91 G HA2 -0.199 3.751 3.960 -0.016 0.000 0.235 91 G HA3 -0.199 3.751 3.960 -0.016 0.000 0.235 91 G C -0.088 174.801 174.900 -0.019 0.000 0.997 91 G CA -0.085 44.988 45.100 -0.045 0.000 0.623 91 G HN 0.838 nan 8.290 nan 0.000 0.514 92 E N 1.828 122.026 120.200 -0.003 0.000 2.249 92 E HA 0.490 4.831 4.350 -0.016 0.000 0.280 92 E C -2.146 174.486 176.600 0.054 0.000 1.016 92 E CA -1.725 54.690 56.400 0.024 0.000 0.830 92 E CB 1.124 30.845 29.700 0.035 0.000 1.081 92 E HN 0.251 nan 8.360 nan 0.000 0.395 93 P HA 0.080 nan 4.420 nan 0.000 0.272 93 P C -0.246 177.093 177.300 0.065 0.000 1.230 93 P CA -0.363 62.767 63.100 0.050 0.000 0.788 93 P CB 0.541 32.257 31.700 0.027 0.000 0.949 94 c N 2.893 121.535 118.600 0.070 0.000 2.656 94 c HA 0.320 4.880 4.570 -0.016 0.000 0.391 94 c C -1.460 172.651 174.090 0.035 0.000 1.300 94 c CA -0.621 55.737 56.329 0.048 0.000 2.302 94 c CB -0.526 42.018 42.510 0.057 0.000 2.655 94 c HN 0.577 nan 8.230 nan 0.000 0.656 95 P HA 0.188 nan 4.420 nan 0.000 0.276 95 P C -0.628 176.700 177.300 0.047 0.000 1.252 95 P CA -0.072 63.046 63.100 0.031 0.000 0.802 95 P CB 0.524 32.242 31.700 0.030 0.000 1.035 96 E N 1.489 121.711 120.200 0.036 0.000 2.373 96 E HA 0.126 4.466 4.350 -0.016 0.000 0.263 96 E C -1.314 175.327 176.600 0.070 0.000 1.073 96 E CA -1.488 54.933 56.400 0.034 0.000 0.894 96 E CB 0.194 29.890 29.700 -0.007 0.000 1.008 96 E HN 0.415 nan 8.360 nan 0.000 0.420 97 P HA 0.045 nan 4.420 nan 0.000 0.255 97 P C 1.008 178.436 177.300 0.213 0.000 1.248 97 P CA 0.061 63.239 63.100 0.131 0.000 0.807 97 P CB 0.432 32.238 31.700 0.176 0.000 1.150 98 L N 0.844 122.172 121.223 0.176 0.000 2.042 98 L HA -0.125 4.205 4.340 -0.016 0.000 0.210 98 L C 2.927 179.883 176.870 0.142 0.000 1.076 98 L CA 1.800 56.747 54.840 0.179 0.000 0.749 98 L CB -1.426 40.713 42.059 0.134 0.000 0.893 98 L HN -0.014 nan 8.230 nan 0.000 0.432 99 R N -0.932 119.615 120.500 0.078 0.000 2.080 99 R HA -0.185 4.145 4.340 -0.016 0.000 0.236 99 R C 2.189 178.480 176.300 -0.015 0.000 1.137 99 R CA 2.143 58.264 56.100 0.036 0.000 0.943 99 R CB -0.463 29.845 30.300 0.012 0.000 0.846 99 R HN 0.307 nan 8.270 nan 0.000 0.431 100 T N -0.030 114.468 114.554 -0.094 0.000 2.653 100 T HA -0.206 4.134 4.350 -0.016 0.000 0.268 100 T C 1.077 175.564 174.700 -0.354 0.000 1.035 100 T CA 1.766 63.695 62.100 -0.285 0.000 1.154 100 T CB -0.327 68.242 68.868 -0.499 0.000 0.862 100 T HN 0.408 nan 8.240 nan 0.000 0.441 101 Y N 0.499 120.819 120.300 0.032 0.000 2.462 101 Y HA 0.362 4.902 4.550 -0.016 0.000 0.293 101 Y C 1.775 177.708 175.900 0.056 0.000 1.195 101 Y CA -0.242 57.883 58.100 0.041 0.000 1.276 101 Y CB -0.203 38.286 38.460 0.047 0.000 1.082 101 Y HN 0.328 nan 8.280 nan 0.000 0.514 102 G N 1.002 109.883 108.800 0.134 0.000 2.203 102 G HA2 -0.312 3.638 3.960 -0.016 0.000 0.263 102 G HA3 -0.312 3.638 3.960 -0.016 0.000 0.263 102 G C -0.075 174.929 174.900 0.175 0.000 1.012 102 G CA 0.001 45.175 45.100 0.123 0.000 0.749 102 G HN 0.325 nan 8.290 nan 0.000 0.512 103 L N 1.584 122.934 121.223 0.213 0.000 2.326 103 L HA 0.432 4.762 4.340 -0.016 0.000 0.278 103 L C -0.920 176.089 176.870 0.231 0.000 1.092 103 L CA -2.058 52.941 54.840 0.265 0.000 0.810 103 L CB 0.980 43.188 42.059 0.248 0.000 1.153 103 L HN 0.029 nan 8.230 nan 0.000 0.439 104 P HA 0.081 nan 4.420 nan 0.000 0.274 104 P C -0.311 177.127 177.300 0.230 0.000 1.256 104 P CA -0.486 62.749 63.100 0.226 0.000 0.795 104 P CB 1.209 33.041 31.700 0.220 0.000 1.038 105 c N -2.247 116.401 118.600 0.079 0.000 3.395 105 c HA 0.550 5.110 4.570 -0.016 0.000 0.264 105 c C -0.273 173.536 174.090 -0.468 0.000 2.141 105 c CA -0.600 55.688 56.329 -0.068 0.000 1.689 105 c CB -1.858 40.557 42.510 -0.158 0.000 3.416 105 c HN 0.559 nan 8.230 nan 0.000 0.432 106 H N -1.125 117.789 119.070 -0.261 0.000 2.961 106 H HA 0.596 5.142 4.556 -0.016 0.000 0.371 106 H C -0.529 174.275 175.328 -0.873 0.000 1.190 106 H CA -0.335 55.481 56.048 -0.388 0.000 1.138 106 H CB 0.839 30.453 29.762 -0.248 0.000 1.816 106 H HN 0.291 nan 8.280 nan 0.000 0.551 107 c N 3.770 122.113 118.600 -0.428 0.000 2.539 107 c HA 0.335 4.896 4.570 -0.016 0.000 0.392 107 c C -1.695 172.252 174.090 -0.239 0.000 1.269 107 c CA -0.857 55.234 56.329 -0.396 0.000 2.250 107 c CB -0.224 42.267 42.510 -0.032 0.000 2.584 107 c HN 0.584 nan 8.230 nan 0.000 0.589 108 P HA 0.350 nan 4.420 nan 0.000 0.282 108 P C -1.327 175.822 177.300 -0.252 0.000 1.249 108 P CA -0.229 62.790 63.100 -0.135 0.000 0.806 108 P CB 0.547 32.236 31.700 -0.018 0.000 0.984 109 F N 2.050 122.035 119.950 0.058 0.000 2.404 109 F HA 0.249 4.767 4.527 -0.015 0.000 0.358 109 F C 1.609 177.473 175.800 0.106 0.000 1.120 109 F CA -0.501 57.523 58.000 0.040 0.000 1.144 109 F CB 1.047 39.998 39.000 -0.081 0.000 1.133 109 F HN 0.219 nan 8.300 nan 0.000 0.495 110 K N 2.273 122.855 120.400 0.304 0.000 2.219 110 K HA 0.149 4.460 4.320 -0.016 0.000 0.258 110 K C 0.062 176.849 176.600 0.311 0.000 1.008 110 K CA -0.752 55.686 56.287 0.252 0.000 0.928 110 K CB 0.954 33.567 32.500 0.187 0.000 0.983 110 K HN 0.664 nan 8.250 nan 0.000 0.484 111 E N 0.433 120.750 120.200 0.194 0.000 2.442 111 E HA 0.192 4.532 4.350 -0.016 0.000 0.262 111 E C 0.020 176.704 176.600 0.141 0.000 1.004 111 E CA 0.643 57.144 56.400 0.169 0.000 0.928 111 E CB 0.261 30.021 29.700 0.100 0.000 0.937 111 E HN 0.816 nan 8.360 nan 0.000 0.446 112 G N 2.160 111.039 108.800 0.132 0.000 2.357 112 G HA2 -0.001 3.950 3.960 -0.016 0.000 0.289 112 G HA3 -0.001 3.950 3.960 -0.016 0.000 0.289 112 G C -1.087 173.781 174.900 -0.052 0.000 1.302 112 G CA -0.435 44.651 45.100 -0.023 0.000 0.936 112 G HN 0.532 nan 8.290 nan 0.000 0.513 113 T N 0.518 114.931 114.554 -0.235 0.000 2.824 113 T HA 0.683 5.023 4.350 -0.016 0.000 0.280 113 T C -1.328 173.141 174.700 -0.385 0.000 0.995 113 T CA 0.024 62.036 62.100 -0.147 0.000 1.009 113 T CB 1.133 69.959 68.868 -0.070 0.000 0.955 113 T HN 0.429 nan 8.240 nan 0.000 0.452 114 Y N 0.856 121.161 120.300 0.008 0.000 2.409 114 Y HA 0.608 5.148 4.550 -0.016 0.000 0.343 114 Y C 0.371 176.260 175.900 -0.019 0.000 0.973 114 Y CA -0.850 57.256 58.100 0.009 0.000 1.064 114 Y CB 2.204 40.670 38.460 0.010 0.000 1.207 114 Y HN 0.575 nan 8.280 nan 0.000 0.452 115 S N 3.469 119.225 115.700 0.094 0.000 2.557 115 S HA 0.656 5.116 4.470 -0.016 0.000 0.291 115 S C -2.033 172.533 174.600 -0.058 0.000 1.116 115 S CA -0.551 57.653 58.200 0.007 0.000 0.992 115 S CB 0.808 63.995 63.200 -0.021 0.000 1.028 115 S HN 0.581 nan 8.310 nan 0.000 0.484 116 L N 6.966 128.116 121.223 -0.121 0.000 2.353 116 L HA 0.672 5.002 4.340 -0.016 0.000 0.270 116 L C -2.673 174.008 176.870 -0.315 0.000 1.003 116 L CA -1.720 52.972 54.840 -0.247 0.000 0.862 116 L CB 1.261 43.257 42.059 -0.104 0.000 1.221 116 L HN 0.424 nan 8.230 nan 0.000 0.430 117 P HA 0.096 nan 4.420 nan 0.000 0.274 117 P C -0.979 176.183 177.300 -0.229 0.000 1.260 117 P CA -0.335 62.564 63.100 -0.335 0.000 0.793 117 P CB 0.403 31.892 31.700 -0.352 0.000 1.048 118 K N 0.734 121.069 120.400 -0.108 0.000 2.437 118 K HA 0.148 4.458 4.320 -0.016 0.000 0.277 118 K C -0.284 176.292 176.600 -0.039 0.000 1.073 118 K CA 0.869 57.126 56.287 -0.050 0.000 1.105 118 K CB -0.411 32.072 32.500 -0.027 0.000 0.881 118 K HN 0.365 nan 8.250 nan 0.000 0.475 119 S N 2.493 118.183 115.700 -0.016 0.000 2.538 119 S HA 0.175 4.636 4.470 -0.016 0.000 0.288 119 S C -0.830 173.647 174.600 -0.205 0.000 1.108 119 S CA -0.904 57.229 58.200 -0.113 0.000 0.971 119 S CB 1.960 65.071 63.200 -0.148 0.000 1.041 119 S HN 0.546 nan 8.310 nan 0.000 0.483 120 E N 1.343 121.360 120.200 -0.304 0.000 2.301 120 E HA 0.495 4.835 4.350 -0.016 0.000 0.275 120 E C -1.492 174.802 176.600 -0.509 0.000 1.030 120 E CA -0.250 56.008 56.400 -0.236 0.000 0.852 120 E CB 0.620 30.246 29.700 -0.123 0.000 1.060 120 E HN 0.455 nan 8.360 nan 0.000 0.401 121 F N 2.161 122.098 119.950 -0.021 0.000 2.556 121 F HA 0.322 4.839 4.527 -0.016 0.000 0.314 121 F C -0.408 175.379 175.800 -0.021 0.000 1.106 121 F CA -0.997 56.991 58.000 -0.020 0.000 0.911 121 F CB 1.764 40.748 39.000 -0.028 0.000 1.190 121 F HN 0.150 nan 8.300 nan 0.000 0.448 122 V N 5.034 125.032 119.914 0.140 0.000 2.328 122 V HA 0.505 4.615 4.120 -0.016 0.000 0.278 122 V C -0.873 175.261 176.094 0.066 0.000 1.021 122 V CA -0.560 61.785 62.300 0.075 0.000 0.838 122 V CB 1.218 33.062 31.823 0.035 0.000 0.999 122 V HN 0.557 nan 8.190 nan 0.000 0.447 123 V N 10.105 130.047 119.914 0.046 0.000 2.470 123 V HA 0.267 4.377 4.120 -0.016 0.000 0.276 123 V C -1.885 174.216 176.094 0.013 0.000 1.040 123 V CA -1.267 61.046 62.300 0.022 0.000 1.008 123 V CB 0.974 32.798 31.823 0.002 0.000 0.990 123 V HN 0.843 nan 8.190 nan 0.000 0.477 124 P HA 0.075 nan 4.420 nan 0.000 0.265 124 P C 0.317 177.616 177.300 -0.002 0.000 1.193 124 P CA -0.059 63.044 63.100 0.006 0.000 0.765 124 P CB 0.540 32.244 31.700 0.007 0.000 0.823 125 D N 2.879 123.278 120.400 -0.002 0.000 2.133 125 D HA -0.193 4.437 4.640 -0.016 0.000 0.192 125 D C 1.665 177.957 176.300 -0.014 0.000 1.001 125 D CA 1.198 55.194 54.000 -0.007 0.000 0.844 125 D CB -0.344 40.454 40.800 -0.003 0.000 0.944 125 D HN 0.381 nan 8.370 nan 0.000 0.447 126 L N -1.594 119.622 121.223 -0.012 0.000 5.308 126 L HA -0.319 4.011 4.340 -0.016 0.000 0.421 126 L C -0.144 176.714 176.870 -0.021 0.000 0.927 126 L CA 1.021 55.851 54.840 -0.016 0.000 1.529 126 L CB -1.152 40.893 42.059 -0.023 0.000 1.599 126 L HN 0.105 nan 8.230 nan 0.000 0.629 127 E N -0.110 120.077 120.200 -0.021 0.000 2.360 127 E HA -0.189 4.152 4.350 -0.016 0.000 0.238 127 E C -0.003 176.572 176.600 -0.041 0.000 1.186 127 E CA 1.135 57.522 56.400 -0.022 0.000 0.719 127 E CB -1.749 27.944 29.700 -0.011 0.000 1.236 127 E HN 0.561 nan 8.360 nan 0.000 0.386 128 L N 0.447 121.632 121.223 -0.063 0.000 2.395 128 L HA 0.261 4.592 4.340 -0.016 0.000 0.269 128 L C -1.564 175.212 176.870 -0.157 0.000 1.133 128 L CA -1.870 52.905 54.840 -0.110 0.000 0.812 128 L CB 0.036 42.023 42.059 -0.119 0.000 1.125 128 L HN -0.202 nan 8.230 nan 0.000 0.452 129 P HA -0.038 nan 4.420 nan 0.000 0.261 129 P C 0.578 177.623 177.300 -0.425 0.000 1.203 129 P CA 0.257 63.134 63.100 -0.372 0.000 0.767 129 P CB 0.811 32.099 31.700 -0.687 0.000 0.785 130 S N 3.702 119.299 115.700 -0.171 0.000 2.462 130 S HA -0.126 4.334 4.470 -0.016 0.000 0.243 130 S C 1.273 175.854 174.600 -0.033 0.000 1.003 130 S CA 0.919 59.075 58.200 -0.074 0.000 0.970 130 S CB -0.517 62.695 63.200 0.020 0.000 0.762 130 S HN 0.689 nan 8.310 nan 0.000 0.510 131 W N -0.147 121.168 121.300 0.024 0.000 2.658 131 W HA 0.179 4.827 4.660 -0.020 0.000 0.263 131 W C 1.347 177.878 176.519 0.021 0.000 1.274 131 W CA -0.080 57.275 57.345 0.017 0.000 1.343 131 W CB -0.699 28.766 29.460 0.008 0.000 1.106 131 W HN 0.344 nan 8.180 nan 0.000 0.615 132 L N 1.623 122.385 121.223 -0.768 0.000 2.446 132 L HA 0.124 4.454 4.340 -0.016 0.000 0.219 132 L C 2.426 179.174 176.870 -0.203 0.000 1.116 132 L CA 1.995 56.448 54.840 -0.644 0.000 0.844 132 L CB -0.423 40.927 42.059 -1.182 0.000 0.970 132 L HN -0.054 nan 8.230 nan 0.000 0.457 133 T N -2.128 112.341 114.554 -0.143 0.000 3.042 133 T HA 0.097 4.437 4.350 -0.016 0.000 0.245 133 T C 0.856 175.648 174.700 0.153 0.000 1.029 133 T CA 0.363 62.480 62.100 0.028 0.000 1.120 133 T CB -0.038 68.808 68.868 -0.037 0.000 0.917 133 T HN 0.236 nan 8.240 nan 0.000 0.467 134 T N 1.941 116.547 114.554 0.086 0.000 2.940 134 T HA 0.512 4.852 4.350 -0.016 0.000 0.309 134 T C 0.375 175.122 174.700 0.079 0.000 1.056 134 T CA 0.790 62.952 62.100 0.104 0.000 1.137 134 T CB 0.362 69.274 68.868 0.074 0.000 0.976 134 T HN 0.759 nan 8.240 nan 0.000 0.547 135 G N 2.992 111.835 108.800 0.071 0.000 2.357 135 G HA2 0.080 4.030 3.960 -0.016 0.000 0.289 135 G HA3 0.080 4.030 3.960 -0.016 0.000 0.289 135 G C -1.743 173.099 174.900 -0.096 0.000 1.302 135 G CA -1.036 44.013 45.100 -0.085 0.000 0.936 135 G HN 0.619 nan 8.290 nan 0.000 0.513 136 N N -0.296 118.248 118.700 -0.259 0.000 2.443 136 N HA 0.737 5.468 4.740 -0.016 0.000 0.295 136 N C -1.279 174.113 175.510 -0.196 0.000 1.076 136 N CA -0.001 53.003 53.050 -0.077 0.000 0.919 136 N CB 1.517 39.993 38.487 -0.019 0.000 1.176 136 N HN 0.488 nan 8.380 nan 0.000 0.487 137 Y N -0.345 120.154 120.300 0.331 0.000 2.609 137 Y HA 0.518 5.063 4.550 -0.009 0.000 0.342 137 Y C 0.186 176.279 175.900 0.322 0.000 1.058 137 Y CA -1.135 57.202 58.100 0.394 0.000 1.055 137 Y CB 2.128 40.705 38.460 0.196 0.000 1.292 137 Y HN 0.386 nan 8.280 nan 0.000 0.476 138 R N 1.737 122.437 120.500 0.335 0.000 2.668 138 R HA 0.839 5.169 4.340 -0.016 0.000 0.272 138 R C -2.297 174.021 176.300 0.029 0.000 1.019 138 R CA -0.791 55.327 56.100 0.030 0.000 0.894 138 R CB 2.549 32.632 30.300 -0.361 0.000 1.228 138 R HN 0.828 nan 8.270 nan 0.000 0.460 139 I N 0.698 121.267 120.570 -0.002 0.000 2.802 139 I HA 0.396 4.556 4.170 -0.016 0.000 0.298 139 I C -1.434 174.661 176.117 -0.036 0.000 1.176 139 I CA -0.762 60.533 61.300 -0.007 0.000 1.025 139 I CB 2.656 40.662 38.000 0.009 0.000 1.243 139 I HN 0.916 nan 8.210 nan 0.000 0.424 140 E N 4.678 124.852 120.200 -0.044 0.000 2.210 140 E HA 0.445 4.786 4.350 -0.016 0.000 0.266 140 E C -1.735 174.837 176.600 -0.048 0.000 0.883 140 E CA -0.491 55.879 56.400 -0.050 0.000 0.761 140 E CB 1.911 31.573 29.700 -0.062 0.000 1.156 140 E HN 0.475 nan 8.360 nan 0.000 0.412 141 S N 3.513 119.181 115.700 -0.053 0.000 2.519 141 S HA 0.481 4.941 4.470 -0.016 0.000 0.309 141 S C -1.268 173.288 174.600 -0.073 0.000 1.100 141 S CA -0.590 57.571 58.200 -0.066 0.000 1.059 141 S CB 1.218 64.366 63.200 -0.086 0.000 1.008 141 S HN 0.311 nan 8.310 nan 0.000 0.478 142 V N 5.796 125.666 119.914 -0.072 0.000 2.417 142 V HA 0.552 4.663 4.120 -0.016 0.000 0.291 142 V C -0.426 175.616 176.094 -0.087 0.000 1.024 142 V CA -0.781 61.477 62.300 -0.070 0.000 0.861 142 V CB 1.372 33.162 31.823 -0.055 0.000 0.985 142 V HN 0.828 nan 8.190 nan 0.000 0.436 143 L N 5.896 127.062 121.223 -0.095 0.000 2.307 143 L HA 0.857 5.188 4.340 -0.016 0.000 0.284 143 L C 0.116 176.947 176.870 -0.066 0.000 1.023 143 L CA 0.641 55.414 54.840 -0.111 0.000 0.810 143 L CB 1.722 43.692 42.059 -0.147 0.000 1.231 143 L HN 0.847 nan 8.230 nan 0.000 0.423 144 S N 2.255 117.925 115.700 -0.050 0.000 2.618 144 S HA 0.816 5.277 4.470 -0.016 0.000 0.277 144 S C -0.852 173.747 174.600 -0.002 0.000 1.138 144 S CA -0.722 57.464 58.200 -0.023 0.000 0.844 144 S CB 1.634 64.821 63.200 -0.023 0.000 1.127 144 S HN 0.716 nan 8.310 nan 0.000 0.474 145 S N 0.541 116.247 115.700 0.010 0.000 2.736 145 S HA 0.571 5.031 4.470 -0.016 0.000 0.285 145 S C -0.389 174.224 174.600 0.020 0.000 1.163 145 S CA -0.165 58.051 58.200 0.027 0.000 1.025 145 S CB 0.313 63.539 63.200 0.042 0.000 1.030 145 S HN 1.620 nan 8.310 nan 0.000 0.486 146 S N 3.218 118.929 115.700 0.018 0.000 3.559 146 S HA -0.177 4.283 4.470 -0.016 0.000 0.369 146 S C 1.320 175.924 174.600 0.007 0.000 0.987 146 S CA 1.338 59.546 58.200 0.014 0.000 1.187 146 S CB -1.771 61.441 63.200 0.019 0.000 0.914 146 S HN 2.169 nan 8.310 nan 0.000 0.480 147 G N 0.333 109.134 108.800 0.001 0.000 2.284 147 G HA2 -0.373 3.577 3.960 -0.016 0.000 0.247 147 G HA3 -0.373 3.577 3.960 -0.016 0.000 0.247 147 G C 0.008 174.906 174.900 -0.003 0.000 1.012 147 G CA 0.737 45.836 45.100 -0.003 0.000 0.618 147 G HN 0.920 nan 8.290 nan 0.000 0.521 148 K N 0.892 121.293 120.400 0.002 0.000 2.368 148 K HA 0.443 4.754 4.320 -0.016 0.000 0.282 148 K C 0.525 177.123 176.600 -0.003 0.000 1.035 148 K CA -0.618 55.670 56.287 0.002 0.000 0.973 148 K CB 0.360 32.865 32.500 0.009 0.000 0.957 148 K HN 0.207 nan 8.250 nan 0.000 0.474 149 R N 4.664 125.160 120.500 -0.006 0.000 2.267 149 R HA 0.122 4.453 4.340 -0.016 0.000 0.319 149 R C 0.114 176.407 176.300 -0.010 0.000 1.067 149 R CA 0.343 56.435 56.100 -0.013 0.000 0.936 149 R CB 0.216 30.507 30.300 -0.014 0.000 1.006 149 R HN 0.835 nan 8.270 nan 0.000 0.452 150 L N 2.258 123.471 121.223 -0.018 0.000 2.577 150 L HA 0.475 4.805 4.340 -0.016 0.000 0.225 150 L C 0.925 177.779 176.870 -0.027 0.000 1.053 150 L CA 0.394 55.224 54.840 -0.016 0.000 0.866 150 L CB 0.603 42.653 42.059 -0.014 0.000 1.132 150 L HN 0.807 nan 8.230 nan 0.000 0.486 151 G N -1.348 107.427 108.800 -0.042 0.000 2.698 151 G HA2 0.470 4.420 3.960 -0.016 0.000 0.293 151 G HA3 0.470 4.420 3.960 -0.016 0.000 0.293 151 G C -2.201 172.669 174.900 -0.048 0.000 1.437 151 G CA -0.299 44.773 45.100 -0.048 0.000 0.852 151 G HN -0.135 nan 8.290 nan 0.000 0.499 152 c N 1.351 119.929 118.600 -0.036 0.000 2.817 152 c HA 0.693 5.254 4.570 -0.016 0.000 0.385 152 c C -1.400 172.683 174.090 -0.012 0.000 1.050 152 c CA -0.525 55.785 56.329 -0.032 0.000 1.245 152 c CB -0.184 42.311 42.510 -0.026 0.000 1.706 152 c HN 0.882 nan 8.230 nan 0.000 0.488 153 I N 5.202 125.761 120.570 -0.018 0.000 2.647 153 I HA 0.648 4.809 4.170 -0.016 0.000 0.295 153 I C -1.007 175.115 176.117 0.007 0.000 1.078 153 I CA -0.234 61.076 61.300 0.017 0.000 1.048 153 I CB 1.719 39.717 38.000 -0.004 0.000 1.239 153 I HN 0.641 nan 8.210 nan 0.000 0.421 154 K N 7.582 128.004 120.400 0.037 0.000 2.345 154 K HA 0.747 5.058 4.320 -0.016 0.000 0.255 154 K C -1.405 175.221 176.600 0.044 0.000 0.934 154 K CA -0.531 55.756 56.287 -0.001 0.000 0.801 154 K CB 2.152 34.623 32.500 -0.048 0.000 1.137 154 K HN 0.483 nan 8.250 nan 0.000 0.424 155 I N 1.626 122.208 120.570 0.021 0.000 2.619 155 I HA 0.494 4.654 4.170 -0.016 0.000 0.292 155 I C -0.991 175.143 176.117 0.028 0.000 1.100 155 I CA -0.971 60.362 61.300 0.055 0.000 1.043 155 I CB 2.236 40.304 38.000 0.114 0.000 1.239 155 I HN 0.631 nan 8.210 nan 0.000 0.420 156 A N 4.447 127.273 122.820 0.010 0.000 2.371 156 A HA 0.995 5.305 4.320 -0.016 0.000 0.311 156 A C -0.868 176.834 177.584 0.197 0.000 1.068 156 A CA -0.408 51.670 52.037 0.068 0.000 0.744 156 A CB 1.672 20.668 19.000 -0.006 0.000 1.239 156 A HN 0.915 nan 8.150 nan 0.000 0.435 157 A N 1.037 124.029 122.820 0.288 0.000 2.609 157 A HA 0.858 5.169 4.320 -0.016 0.000 0.291 157 A C -0.465 177.315 177.584 0.327 0.000 1.096 157 A CA -0.432 51.809 52.037 0.338 0.000 0.684 157 A CB 1.222 20.424 19.000 0.337 0.000 1.282 157 A HN 1.113 nan 8.150 nan 0.000 0.412 158 S N 0.008 115.869 115.700 0.269 0.000 2.532 158 S HA 0.776 5.236 4.470 -0.016 0.000 0.301 158 S C -0.716 174.006 174.600 0.203 0.000 1.083 158 S CA -0.476 57.871 58.200 0.245 0.000 1.025 158 S CB 1.066 64.367 63.200 0.169 0.000 1.056 158 S HN 0.554 nan 8.310 nan 0.000 0.494 159 L N 2.093 123.454 121.223 0.229 0.000 2.342 159 L HA 0.696 5.026 4.340 -0.016 0.000 0.271 159 L C -0.334 176.609 176.870 0.122 0.000 1.008 159 L CA -0.753 54.178 54.840 0.152 0.000 0.818 159 L CB 1.859 44.013 42.059 0.159 0.000 1.296 159 L HN 0.529 nan 8.230 nan 0.000 0.427 160 K N 0.535 120.981 120.400 0.077 0.000 2.525 160 K HA 0.586 4.897 4.320 -0.016 0.000 0.254 160 K C -0.557 176.069 176.600 0.042 0.000 0.934 160 K CA -0.552 55.772 56.287 0.061 0.000 0.802 160 K CB 2.234 34.766 32.500 0.054 0.000 1.295 160 K HN 0.714 nan 8.250 nan 0.000 0.433 161 G N 3.499 112.322 108.800 0.039 0.000 2.539 161 G HA2 0.250 4.200 3.960 -0.016 0.000 0.258 161 G HA3 0.250 4.200 3.960 -0.016 0.000 0.258 161 G C 0.388 175.303 174.900 0.026 0.000 1.202 161 G CA -0.698 44.418 45.100 0.027 0.000 0.851 161 G HN 0.474 nan 8.290 nan 0.000 0.556 162 I N 0.000 120.582 120.570 0.020 0.000 2.984 162 I HA 0.000 4.160 4.170 -0.016 0.000 0.288 162 I CA 0.000 61.312 61.300 0.019 0.000 1.566 162 I CB 0.000 38.009 38.000 0.015 0.000 1.214 162 I HN 0.000 nan 8.210 nan 0.000 0.494