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 2il3_1_A DATA FIRST_RESID 2 DATA SEQUENCE SNLVLYTLHL SPPCRAVELT AKALGLELEQ KTINLLTGDH LKPEFVKLNP DATA SEQUENCE QHTIPVLDDN GTIITESHAI MIYLVTKYGK DDSLYPKDPV KQARVNSALH DATA SEQUENCE FESGVLFARM RFIFERILFF GKSDIPEDRV EYVQKSYELL EDTLVDDFVA DATA SEQUENCE GPTMTIADFS CISTISSIMG VVPLEQSKHP RIYAWIDRLK QLPYYEEANG DATA SEQUENCE GGGTDLGKFV LAKKEENAKA 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.596 174.600 -0.006 0.000 1.055 2 S CA 0.000 58.202 58.200 0.004 0.000 1.107 2 S CB 0.000 63.207 63.200 0.011 0.000 0.593 3 N N 3.010 121.692 118.700 -0.030 0.000 2.181 3 N HA -0.011 4.711 4.740 -0.030 0.000 0.251 3 N C 0.006 175.487 175.510 -0.047 0.000 1.234 3 N CA 0.650 53.666 53.050 -0.056 0.000 0.835 3 N CB 0.124 38.574 38.487 -0.062 0.000 1.082 3 N HN 0.589 nan 8.380 nan 0.000 0.460 4 L N 1.369 122.550 121.223 -0.070 0.000 2.453 4 L HA 0.161 4.483 4.340 -0.030 0.000 0.272 4 L C 0.438 177.272 176.870 -0.059 0.000 1.182 4 L CA -0.241 54.574 54.840 -0.042 0.000 0.858 4 L CB 0.346 42.373 42.059 -0.053 0.000 1.120 4 L HN 0.124 nan 8.230 nan 0.000 0.474 5 V N 4.325 124.208 119.914 -0.051 0.000 2.513 5 V HA 0.391 4.493 4.120 -0.030 0.000 0.299 5 V C -0.327 175.703 176.094 -0.107 0.000 1.035 5 V CA -0.553 61.674 62.300 -0.123 0.000 0.889 5 V CB 2.075 33.788 31.823 -0.184 0.000 0.988 5 V HN 0.424 nan 8.190 nan 0.000 0.440 6 L N 6.096 127.229 121.223 -0.150 0.000 2.298 6 L HA 0.552 4.874 4.340 -0.030 0.000 0.284 6 L C -0.975 175.815 176.870 -0.133 0.000 1.013 6 L CA -0.139 54.661 54.840 -0.066 0.000 0.824 6 L CB 1.131 43.168 42.059 -0.036 0.000 1.221 6 L HN 0.521 nan 8.230 nan 0.000 0.418 7 Y N 3.551 123.895 120.300 0.074 0.000 2.359 7 Y HA 0.590 5.122 4.550 -0.030 0.000 0.334 7 Y C 0.861 176.797 175.900 0.061 0.000 1.058 7 Y CA 0.111 58.267 58.100 0.094 0.000 1.244 7 Y CB 1.312 39.920 38.460 0.248 0.000 1.187 7 Y HN 0.631 nan 8.280 nan 0.000 0.510 8 T N 3.467 118.095 114.554 0.122 0.000 2.749 8 T HA 0.620 4.952 4.350 -0.030 0.000 0.310 8 T C -2.378 172.336 174.700 0.023 0.000 1.496 8 T CA -0.635 61.503 62.100 0.062 0.000 1.006 8 T CB 1.011 69.900 68.868 0.035 0.000 1.457 8 T HN 0.400 nan 8.240 nan 0.000 0.497 9 L N 2.303 123.541 121.223 0.026 0.000 2.464 9 L HA 0.507 4.829 4.340 -0.030 0.000 0.266 9 L C 0.926 177.824 176.870 0.046 0.000 0.965 9 L CA -0.402 54.448 54.840 0.017 0.000 0.833 9 L CB 1.777 43.831 42.059 -0.009 0.000 1.296 9 L HN 0.957 nan 8.230 nan 0.000 0.405 10 H N 4.050 123.087 119.070 -0.055 0.000 2.457 10 H HA 0.011 4.549 4.556 -0.030 0.000 0.294 10 H C 1.305 176.605 175.328 -0.046 0.000 1.064 10 H CA 1.645 57.660 56.048 -0.056 0.000 1.330 10 H CB 0.616 30.336 29.762 -0.070 0.000 1.395 10 H HN 0.620 nan 8.280 nan 0.000 0.541 11 L N 0.542 121.714 121.223 -0.086 0.000 2.265 11 L HA -0.097 4.225 4.340 -0.030 0.000 0.215 11 L C 1.369 178.201 176.870 -0.063 0.000 1.117 11 L CA 0.340 55.110 54.840 -0.116 0.000 0.782 11 L CB -0.295 41.697 42.059 -0.111 0.000 0.914 11 L HN 0.093 nan 8.230 nan 0.000 0.441 12 S N -0.043 115.640 115.700 -0.028 0.000 2.488 12 S HA 0.117 4.569 4.470 -0.030 0.000 0.278 12 S C -1.381 173.242 174.600 0.039 0.000 1.259 12 S CA -1.419 56.808 58.200 0.045 0.000 1.061 12 S CB 1.128 64.362 63.200 0.056 0.000 0.910 12 S HN -0.077 nan 8.310 nan 0.000 0.491 13 P HA -0.055 nan 4.420 nan 0.000 0.215 13 P C -1.522 175.792 177.300 0.022 0.000 1.157 13 P CA 1.218 64.379 63.100 0.100 0.000 0.868 13 P CB -0.900 30.930 31.700 0.218 0.000 0.788 14 P HA -0.085 nan 4.420 nan 0.000 0.222 14 P C 1.155 178.397 177.300 -0.097 0.000 1.147 14 P CA 1.043 64.047 63.100 -0.160 0.000 0.790 14 P CB -0.676 30.847 31.700 -0.296 0.000 0.780 15 C N 0.004 119.284 119.300 -0.034 0.000 2.442 15 C HA -0.068 4.374 4.460 -0.030 0.000 0.279 15 C C 2.796 177.766 174.990 -0.033 0.000 1.237 15 C CA 0.846 59.853 59.018 -0.019 0.000 1.722 15 C CB -1.572 26.174 27.740 0.010 0.000 2.056 15 C HN 0.251 nan 8.230 nan 0.000 0.469 16 R N 0.875 121.342 120.500 -0.056 0.000 2.200 16 R HA -0.113 4.209 4.340 -0.030 0.000 0.234 16 R C 2.249 178.507 176.300 -0.070 0.000 1.127 16 R CA 1.320 57.375 56.100 -0.075 0.000 0.989 16 R CB -0.397 29.813 30.300 -0.149 0.000 0.869 16 R HN 0.599 nan 8.270 nan 0.000 0.459 17 A N 0.521 123.308 122.820 -0.056 0.000 1.902 17 A HA -0.123 4.179 4.320 -0.030 0.000 0.217 17 A C 2.286 179.847 177.584 -0.039 0.000 1.181 17 A CA 1.416 53.439 52.037 -0.025 0.000 0.623 17 A CB -0.377 18.579 19.000 -0.074 0.000 0.818 17 A HN 0.129 nan 8.150 nan 0.000 0.443 18 V N -0.109 119.768 119.914 -0.062 0.000 2.379 18 V HA -0.199 3.903 4.120 -0.030 0.000 0.245 18 V C 2.382 178.429 176.094 -0.078 0.000 1.044 18 V CA 1.955 64.225 62.300 -0.050 0.000 1.036 18 V CB -0.751 31.047 31.823 -0.041 0.000 0.664 18 V HN 0.601 nan 8.190 nan 0.000 0.453 19 E N 0.157 120.305 120.200 -0.087 0.000 2.058 19 E HA -0.240 4.092 4.350 -0.030 0.000 0.194 19 E C 2.265 178.741 176.600 -0.206 0.000 0.997 19 E CA 1.489 57.824 56.400 -0.109 0.000 0.801 19 E CB -0.264 29.410 29.700 -0.045 0.000 0.746 19 E HN 0.472 nan 8.360 nan 0.000 0.450 20 L N 0.713 121.772 121.223 -0.274 0.000 2.013 20 L HA -0.243 4.079 4.340 -0.030 0.000 0.212 20 L C 2.662 179.118 176.870 -0.690 0.000 1.073 20 L CA 1.584 56.090 54.840 -0.557 0.000 0.753 20 L CB -0.679 40.897 42.059 -0.804 0.000 0.890 20 L HN 0.188 nan 8.230 nan 0.000 0.432 21 T N -0.369 113.973 114.554 -0.353 0.000 2.674 21 T HA -0.211 4.121 4.350 -0.030 0.000 0.265 21 T C 2.004 176.640 174.700 -0.107 0.000 1.039 21 T CA 1.294 63.368 62.100 -0.043 0.000 1.150 21 T CB -0.423 68.512 68.868 0.113 0.000 0.864 21 T HN 0.464 nan 8.240 nan 0.000 0.427 22 A N 2.428 125.164 122.820 -0.140 0.000 1.869 22 A HA -0.235 4.067 4.320 -0.030 0.000 0.218 22 A C 2.303 179.738 177.584 -0.248 0.000 1.203 22 A CA 1.730 53.676 52.037 -0.151 0.000 0.638 22 A CB -0.556 18.361 19.000 -0.139 0.000 0.831 22 A HN 0.233 nan 8.150 nan 0.000 0.450 23 K N -0.319 119.845 120.400 -0.394 0.000 2.034 23 K HA -0.190 4.112 4.320 -0.030 0.000 0.214 23 K C 2.236 178.415 176.600 -0.701 0.000 1.051 23 K CA 1.699 57.601 56.287 -0.642 0.000 0.931 23 K CB -1.195 30.704 32.500 -1.002 0.000 0.715 23 K HN 0.519 nan 8.250 nan 0.000 0.446 24 A N 0.677 123.113 122.820 -0.640 0.000 2.024 24 A HA -0.121 4.181 4.320 -0.030 0.000 0.220 24 A C 2.192 179.739 177.584 -0.063 0.000 1.164 24 A CA 1.341 53.256 52.037 -0.202 0.000 0.643 24 A CB -0.459 18.663 19.000 0.203 0.000 0.806 24 A HN 0.254 nan 8.150 nan 0.000 0.451 25 L N -1.872 119.301 121.223 -0.083 0.000 2.554 25 L HA 0.250 4.572 4.340 -0.030 0.000 0.225 25 L C 1.572 178.409 176.870 -0.056 0.000 1.104 25 L CA 0.518 55.342 54.840 -0.026 0.000 0.866 25 L CB 0.031 42.099 42.059 0.016 0.000 1.047 25 L HN 0.534 nan 8.230 nan 0.000 0.468 26 G N 0.924 109.657 108.800 -0.112 0.000 2.160 26 G HA2 -0.255 3.687 3.960 -0.030 0.000 0.244 26 G HA3 -0.255 3.687 3.960 -0.030 0.000 0.244 26 G C -0.031 174.802 174.900 -0.111 0.000 1.022 26 G CA -0.156 44.883 45.100 -0.101 0.000 0.741 26 G HN 0.192 nan 8.290 nan 0.000 0.508 27 L N -0.480 120.662 121.223 -0.136 0.000 2.322 27 L HA 0.702 5.024 4.340 -0.030 0.000 0.279 27 L C 0.210 176.991 176.870 -0.148 0.000 1.036 27 L CA -0.942 53.803 54.840 -0.159 0.000 0.807 27 L CB 1.746 43.697 42.059 -0.180 0.000 1.226 27 L HN 0.114 nan 8.230 nan 0.000 0.433 28 E N 2.773 122.886 120.200 -0.143 0.000 2.114 28 E HA 0.454 4.786 4.350 -0.030 0.000 0.266 28 E C -1.245 175.284 176.600 -0.119 0.000 0.896 28 E CA -0.227 56.100 56.400 -0.121 0.000 0.750 28 E CB 1.014 30.651 29.700 -0.105 0.000 1.121 28 E HN 0.341 nan 8.360 nan 0.000 0.413 29 L N 3.024 124.181 121.223 -0.110 0.000 2.307 29 L HA 0.396 4.718 4.340 -0.030 0.000 0.282 29 L C 0.466 177.276 176.870 -0.101 0.000 1.051 29 L CA -0.613 54.166 54.840 -0.102 0.000 0.804 29 L CB 1.454 43.458 42.059 -0.091 0.000 1.197 29 L HN 0.504 nan 8.230 nan 0.000 0.431 30 E N 3.979 124.116 120.200 -0.105 0.000 2.052 30 E HA 0.114 4.446 4.350 -0.030 0.000 0.283 30 E C -0.863 175.653 176.600 -0.141 0.000 1.071 30 E CA -0.492 55.840 56.400 -0.114 0.000 0.851 30 E CB 0.651 30.285 29.700 -0.111 0.000 1.066 30 E HN 0.492 nan 8.360 nan 0.000 0.396 31 Q N 3.819 123.545 119.800 -0.124 0.000 2.286 31 Q HA 0.217 4.539 4.340 -0.030 0.000 0.257 31 Q C -0.578 175.334 176.000 -0.146 0.000 0.941 31 Q CA 0.234 55.960 55.803 -0.128 0.000 0.912 31 Q CB 1.284 29.965 28.738 -0.095 0.000 1.192 31 Q HN 0.269 nan 8.270 nan 0.000 0.410 32 K N 2.166 122.451 120.400 -0.191 0.000 2.413 32 K HA 0.331 4.633 4.320 -0.030 0.000 0.257 32 K C -0.725 175.833 176.600 -0.069 0.000 0.946 32 K CA -0.423 55.764 56.287 -0.168 0.000 0.823 32 K CB 1.835 34.124 32.500 -0.351 0.000 1.109 32 K HN 0.446 nan 8.250 nan 0.000 0.427 33 T N 3.173 117.706 114.554 -0.035 0.000 2.907 33 T HA 0.289 4.621 4.350 -0.030 0.000 0.298 33 T C 0.181 174.873 174.700 -0.013 0.000 1.017 33 T CA -0.130 61.956 62.100 -0.022 0.000 1.118 33 T CB 0.451 69.301 68.868 -0.029 0.000 0.948 33 T HN 0.299 nan 8.240 nan 0.000 0.531 34 I N 3.812 124.354 120.570 -0.047 0.000 2.563 34 I HA 0.205 4.357 4.170 -0.030 0.000 0.276 34 I C -0.067 175.990 176.117 -0.099 0.000 1.074 34 I CA -0.655 60.565 61.300 -0.133 0.000 1.124 34 I CB 1.049 38.863 38.000 -0.310 0.000 1.225 34 I HN 0.545 nan 8.210 nan 0.000 0.482 35 N N 6.269 124.936 118.700 -0.054 0.000 2.402 35 N HA 0.193 4.915 4.740 -0.030 0.000 0.259 35 N C 1.302 176.814 175.510 0.004 0.000 1.167 35 N CA -0.038 52.996 53.050 -0.026 0.000 0.949 35 N CB 1.341 39.822 38.487 -0.010 0.000 1.212 35 N HN 0.507 nan 8.380 nan 0.000 0.493 36 L N 2.563 123.760 121.223 -0.043 0.000 2.083 36 L HA -0.166 4.156 4.340 -0.030 0.000 0.209 36 L C 2.127 179.137 176.870 0.232 0.000 1.083 36 L CA 0.907 55.694 54.840 -0.088 0.000 0.752 36 L CB -0.296 41.640 42.059 -0.206 0.000 0.899 36 L HN 0.489 nan 8.230 nan 0.000 0.433 37 L N 0.053 121.389 121.223 0.189 0.000 2.081 37 L HA -0.213 4.109 4.340 -0.030 0.000 0.212 37 L C 2.531 179.517 176.870 0.194 0.000 1.080 37 L CA 2.010 56.964 54.840 0.189 0.000 0.754 37 L CB -0.951 41.151 42.059 0.071 0.000 0.893 37 L HN 0.508 nan 8.230 nan 0.000 0.433 38 T N -3.453 111.187 114.554 0.144 0.000 3.122 38 T HA 0.283 4.615 4.350 -0.030 0.000 0.250 38 T C 1.248 176.032 174.700 0.140 0.000 1.067 38 T CA 0.276 62.448 62.100 0.119 0.000 0.966 38 T CB 0.338 69.245 68.868 0.066 0.000 1.002 38 T HN 0.480 nan 8.240 nan 0.000 0.542 39 G N 1.758 110.703 108.800 0.242 0.000 2.221 39 G HA2 -0.237 3.705 3.960 -0.030 0.000 0.265 39 G HA3 -0.237 3.705 3.960 -0.030 0.000 0.265 39 G C 0.345 175.334 174.900 0.148 0.000 1.041 39 G CA 0.220 45.451 45.100 0.219 0.000 0.807 39 G HN 0.507 nan 8.290 nan 0.000 0.502 40 D N -0.118 120.400 120.400 0.196 0.000 2.221 40 D HA -0.070 4.552 4.640 -0.030 0.000 0.204 40 D C 2.170 178.469 176.300 -0.001 0.000 0.982 40 D CA 1.597 55.626 54.000 0.049 0.000 0.857 40 D CB -0.106 40.675 40.800 -0.031 0.000 0.934 40 D HN 0.837 nan 8.370 nan 0.000 0.475 41 H N -0.942 118.046 119.070 -0.137 0.000 2.562 41 H HA 0.166 4.705 4.556 -0.029 0.000 0.267 41 H C 1.875 177.320 175.328 0.194 0.000 0.959 41 H CA 0.102 56.109 56.048 -0.068 0.000 1.204 41 H CB -0.525 29.227 29.762 -0.016 0.000 1.430 41 H HN 0.148 nan 8.280 nan 0.000 0.545 42 L N 0.477 121.431 121.223 -0.448 0.000 2.567 42 L HA 0.132 4.454 4.340 -0.030 0.000 0.225 42 L C 0.658 177.446 176.870 -0.137 0.000 1.119 42 L CA 0.058 54.657 54.840 -0.401 0.000 0.871 42 L CB 0.059 41.788 42.059 -0.549 0.000 1.036 42 L HN -0.025 nan 8.230 nan 0.000 0.459 43 K N 0.935 121.314 120.400 -0.036 0.000 2.412 43 K HA 0.050 4.352 4.320 -0.030 0.000 0.281 43 K C -1.490 175.142 176.600 0.052 0.000 1.027 43 K CA -1.400 54.895 56.287 0.012 0.000 0.989 43 K CB 0.947 33.468 32.500 0.034 0.000 0.935 43 K HN -0.228 nan 8.250 nan 0.000 0.475 44 P HA -0.268 nan 4.420 nan 0.000 0.218 44 P C 0.786 178.102 177.300 0.027 0.000 1.146 44 P CA 1.370 64.481 63.100 0.018 0.000 0.820 44 P CB 0.191 31.895 31.700 0.007 0.000 0.778 45 E N -1.541 118.688 120.200 0.050 0.000 2.158 45 E HA -0.143 4.189 4.350 -0.030 0.000 0.191 45 E C 1.833 178.459 176.600 0.043 0.000 0.982 45 E CA 0.919 57.345 56.400 0.043 0.000 0.823 45 E CB -1.161 28.575 29.700 0.059 0.000 0.766 45 E HN 0.308 nan 8.360 nan 0.000 0.468 46 F N 1.624 121.534 119.950 -0.068 0.000 2.569 46 F HA 0.053 4.562 4.527 -0.030 0.000 0.295 46 F C 1.924 177.693 175.800 -0.051 0.000 1.115 46 F CA 0.247 58.186 58.000 -0.101 0.000 1.450 46 F CB 0.487 39.449 39.000 -0.063 0.000 1.107 46 F HN -0.225 nan 8.300 nan 0.000 0.563 47 V N 0.121 120.055 119.914 0.033 0.000 3.041 47 V HA -0.194 3.908 4.120 -0.030 0.000 0.260 47 V C 2.194 178.228 176.094 -0.099 0.000 1.105 47 V CA 1.468 63.760 62.300 -0.013 0.000 1.125 47 V CB -0.471 31.378 31.823 0.044 0.000 0.730 47 V HN 0.209 nan 8.190 nan 0.000 0.479 48 K N -0.125 120.212 120.400 -0.106 0.000 2.155 48 K HA 0.012 4.314 4.320 -0.030 0.000 0.203 48 K C 2.006 178.498 176.600 -0.181 0.000 1.052 48 K CA 0.986 57.206 56.287 -0.111 0.000 0.948 48 K CB -0.041 32.417 32.500 -0.070 0.000 0.728 48 K HN 0.360 nan 8.250 nan 0.000 0.448 49 L N -0.078 120.962 121.223 -0.304 0.000 2.156 49 L HA -0.038 4.284 4.340 -0.030 0.000 0.208 49 L C 0.626 177.249 176.870 -0.412 0.000 1.095 49 L CA 0.698 55.306 54.840 -0.387 0.000 0.770 49 L CB 0.032 41.721 42.059 -0.617 0.000 0.914 49 L HN 0.230 nan 8.230 nan 0.000 0.439 50 N N -1.092 117.323 118.700 -0.476 0.000 2.699 50 N HA 0.140 4.862 4.740 -0.030 0.000 0.271 50 N C -2.359 173.002 175.510 -0.248 0.000 1.216 50 N CA -1.039 51.784 53.050 -0.377 0.000 0.844 50 N CB 1.820 40.011 38.487 -0.493 0.000 1.462 50 N HN -0.276 nan 8.380 nan 0.000 0.555 51 P HA -0.084 nan 4.420 nan 0.000 0.231 51 P C 0.444 177.641 177.300 -0.172 0.000 1.158 51 P CA 1.083 64.131 63.100 -0.088 0.000 0.763 51 P CB 0.223 31.879 31.700 -0.073 0.000 0.805 52 Q N -1.754 117.889 119.800 -0.260 0.000 2.319 52 Q HA 0.016 4.338 4.340 -0.030 0.000 0.202 52 Q C -0.153 175.424 176.000 -0.705 0.000 0.896 52 Q CA -0.102 55.438 55.803 -0.438 0.000 0.942 52 Q CB -0.633 27.977 28.738 -0.213 0.000 1.083 52 Q HN 0.519 nan 8.270 nan 0.000 0.510 53 H N -0.889 118.211 119.070 0.049 0.000 2.415 53 H HA -0.190 4.348 4.556 -0.030 0.000 0.323 53 H C -0.741 174.808 175.328 0.369 0.000 1.035 53 H CA 0.905 57.095 56.048 0.236 0.000 1.098 53 H CB -2.634 27.250 29.762 0.203 0.000 1.575 53 H HN 0.151 nan 8.280 nan 0.000 0.387 54 T N -1.427 113.291 114.554 0.274 0.000 2.930 54 T HA 0.739 5.071 4.350 -0.030 0.000 0.290 54 T C 0.470 175.369 174.700 0.333 0.000 1.052 54 T CA -0.705 61.547 62.100 0.253 0.000 1.017 54 T CB 2.511 71.448 68.868 0.115 0.000 1.137 54 T HN 0.692 nan 8.240 nan 0.000 0.511 55 I N -1.226 119.489 120.570 0.241 0.000 2.797 55 I HA 0.751 4.903 4.170 -0.030 0.000 0.307 55 I C -2.775 173.402 176.117 0.100 0.000 1.033 55 I CA -3.088 58.341 61.300 0.215 0.000 1.071 55 I CB 1.990 40.086 38.000 0.160 0.000 1.255 55 I HN 0.402 nan 8.210 nan 0.000 0.445 56 P HA 0.291 nan 4.420 nan 0.000 0.276 56 P C -0.914 176.472 177.300 0.144 0.000 1.252 56 P CA -0.386 62.785 63.100 0.118 0.000 0.802 56 P CB 1.732 33.464 31.700 0.054 0.000 1.035 57 V N 2.154 122.209 119.914 0.234 0.000 2.487 57 V HA 0.239 4.341 4.120 -0.030 0.000 0.298 57 V C 0.133 176.361 176.094 0.224 0.000 1.028 57 V CA -0.770 61.641 62.300 0.186 0.000 0.860 57 V CB 1.569 33.469 31.823 0.129 0.000 0.991 57 V HN 0.404 nan 8.190 nan 0.000 0.427 58 L N 4.338 125.618 121.223 0.095 0.000 2.292 58 L HA 0.610 4.932 4.340 -0.030 0.000 0.284 58 L C -0.386 176.528 176.870 0.073 0.000 1.065 58 L CA 0.387 55.270 54.840 0.072 0.000 0.806 58 L CB 1.281 43.337 42.059 -0.005 0.000 1.175 58 L HN 0.730 nan 8.230 nan 0.000 0.431 59 D N 3.016 123.482 120.400 0.111 0.000 2.471 59 D HA 0.197 4.819 4.640 -0.030 0.000 0.245 59 D C -1.293 175.047 176.300 0.066 0.000 1.116 59 D CA -0.303 53.757 54.000 0.101 0.000 0.853 59 D CB 1.109 42.034 40.800 0.208 0.000 1.123 59 D HN 0.419 nan 8.370 nan 0.000 0.540 60 D N 3.429 123.866 120.400 0.062 0.000 2.551 60 D HA 0.177 4.799 4.640 -0.030 0.000 0.294 60 D C -0.665 175.697 176.300 0.103 0.000 1.201 60 D CA -0.447 53.621 54.000 0.115 0.000 0.941 60 D CB -0.640 40.299 40.800 0.232 0.000 0.995 60 D HN 0.387 nan 8.370 nan 0.000 0.502 61 N N 1.545 120.288 118.700 0.072 0.000 2.708 61 N HA -0.155 4.567 4.740 -0.030 0.000 0.255 61 N C 0.964 176.507 175.510 0.055 0.000 1.046 61 N CA 1.254 54.340 53.050 0.060 0.000 0.715 61 N CB -1.303 37.225 38.487 0.068 0.000 0.895 61 N HN 0.622 nan 8.380 nan 0.000 0.545 62 G N -2.573 106.254 108.800 0.045 0.000 2.493 62 G HA2 -0.268 3.674 3.960 -0.030 0.000 0.206 62 G HA3 -0.268 3.674 3.960 -0.030 0.000 0.206 62 G C 0.130 175.040 174.900 0.016 0.000 1.109 62 G CA -0.002 45.117 45.100 0.031 0.000 0.689 62 G HN 0.616 nan 8.290 nan 0.000 0.516 63 T N 1.985 116.549 114.554 0.017 0.000 2.794 63 T HA 0.605 4.937 4.350 -0.030 0.000 0.296 63 T C -0.174 174.483 174.700 -0.071 0.000 0.949 63 T CA 0.385 62.465 62.100 -0.033 0.000 1.101 63 T CB 1.794 70.635 68.868 -0.046 0.000 0.905 63 T HN 0.343 nan 8.240 nan 0.000 0.516 64 I N 4.104 124.620 120.570 -0.090 0.000 2.378 64 I HA 0.449 4.601 4.170 -0.030 0.000 0.291 64 I C -0.394 175.635 176.117 -0.147 0.000 0.992 64 I CA -0.360 60.884 61.300 -0.094 0.000 1.154 64 I CB 1.240 39.193 38.000 -0.078 0.000 1.315 64 I HN 0.556 nan 8.210 nan 0.000 0.448 65 I N 5.580 126.054 120.570 -0.160 0.000 2.466 65 I HA 0.382 4.534 4.170 -0.030 0.000 0.289 65 I C 0.358 176.411 176.117 -0.108 0.000 1.026 65 I CA -0.519 60.675 61.300 -0.176 0.000 1.078 65 I CB 1.981 39.807 38.000 -0.290 0.000 1.249 65 I HN 0.571 nan 8.210 nan 0.000 0.429 66 T N 1.633 116.130 114.554 -0.096 0.000 2.862 66 T HA 0.472 4.804 4.350 -0.030 0.000 0.276 66 T C -0.061 174.607 174.700 -0.054 0.000 0.974 66 T CA -0.388 61.668 62.100 -0.073 0.000 0.966 66 T CB 1.609 70.416 68.868 -0.100 0.000 1.072 66 T HN 0.705 nan 8.240 nan 0.000 0.538 67 E N 0.303 120.479 120.200 -0.040 0.000 7.439 67 E HA -0.177 4.155 4.350 -0.030 0.000 0.300 67 E C 0.999 177.558 176.600 -0.067 0.000 0.813 67 E CA 0.651 57.026 56.400 -0.040 0.000 1.419 67 E CB -0.900 28.789 29.700 -0.018 0.000 0.921 67 E HN 1.004 nan 8.360 nan 0.000 0.266 68 S N 4.009 119.623 115.700 -0.143 0.000 2.407 68 S HA -0.264 4.188 4.470 -0.030 0.000 0.235 68 S C 1.414 175.847 174.600 -0.278 0.000 1.036 68 S CA 1.756 59.808 58.200 -0.246 0.000 1.013 68 S CB -0.359 62.601 63.200 -0.401 0.000 0.820 68 S HN 0.705 nan 8.310 nan 0.000 0.476 69 H N 1.284 120.284 119.070 -0.118 0.000 2.415 69 H HA 0.316 4.854 4.556 -0.031 0.000 0.297 69 H C 2.721 177.979 175.328 -0.117 0.000 1.048 69 H CA 0.941 56.914 56.048 -0.125 0.000 1.365 69 H CB -0.559 29.094 29.762 -0.181 0.000 1.421 69 H HN 0.573 nan 8.280 nan 0.000 0.533 70 A N 1.478 124.311 122.820 0.022 0.000 1.902 70 A HA -0.118 4.184 4.320 -0.030 0.000 0.217 70 A C 2.515 180.098 177.584 -0.001 0.000 1.181 70 A CA 1.179 53.212 52.037 -0.008 0.000 0.623 70 A CB -0.761 18.231 19.000 -0.014 0.000 0.818 70 A HN 0.234 nan 8.150 nan 0.000 0.443 71 I N -0.814 119.746 120.570 -0.016 0.000 2.252 71 I HA -0.278 3.874 4.170 -0.030 0.000 0.245 71 I C 2.748 178.911 176.117 0.075 0.000 1.102 71 I CA 1.310 62.624 61.300 0.022 0.000 1.385 71 I CB -0.285 37.712 38.000 -0.006 0.000 1.064 71 I HN 0.338 nan 8.210 nan 0.000 0.414 72 M N 0.161 119.763 119.600 0.003 0.000 2.067 72 M HA -0.229 4.233 4.480 -0.030 0.000 0.260 72 M C 2.450 178.719 176.300 -0.052 0.000 1.069 72 M CA 2.052 57.353 55.300 0.002 0.000 1.117 72 M CB -0.511 32.078 32.600 -0.017 0.000 1.334 72 M HN 0.173 nan 8.290 nan 0.000 0.407 73 I N -0.748 119.719 120.570 -0.171 0.000 2.113 73 I HA -0.379 3.773 4.170 -0.030 0.000 0.242 73 I C 2.543 178.589 176.117 -0.118 0.000 1.064 73 I CA 2.014 63.091 61.300 -0.372 0.000 1.320 73 I CB -0.651 37.082 38.000 -0.446 0.000 1.028 73 I HN 0.269 nan 8.210 nan 0.000 0.406 74 Y N 1.262 121.493 120.300 -0.115 0.000 2.181 74 Y HA -0.210 4.322 4.550 -0.030 0.000 0.288 74 Y C 2.345 178.230 175.900 -0.024 0.000 1.146 74 Y CA 1.497 59.561 58.100 -0.060 0.000 1.164 74 Y CB -0.107 38.333 38.460 -0.034 0.000 0.982 74 Y HN 0.013 nan 8.280 nan 0.000 0.515 75 L N -0.934 120.398 121.223 0.182 0.000 1.994 75 L HA -0.252 4.070 4.340 -0.030 0.000 0.208 75 L C 2.384 179.292 176.870 0.063 0.000 1.071 75 L CA 1.480 56.432 54.840 0.187 0.000 0.745 75 L CB -0.877 41.315 42.059 0.221 0.000 0.892 75 L HN 0.145 nan 8.230 nan 0.000 0.431 76 V N -0.395 119.543 119.914 0.041 0.000 2.324 76 V HA -0.320 3.782 4.120 -0.030 0.000 0.250 76 V C 2.550 178.630 176.094 -0.022 0.000 1.060 76 V CA 2.441 64.768 62.300 0.044 0.000 1.042 76 V CB -0.977 30.904 31.823 0.097 0.000 0.650 76 V HN 0.524 nan 8.190 nan 0.000 0.450 77 T N -0.673 113.829 114.554 -0.088 0.000 2.746 77 T HA -0.240 4.092 4.350 -0.030 0.000 0.267 77 T C 1.972 176.499 174.700 -0.288 0.000 1.039 77 T CA 1.892 63.914 62.100 -0.129 0.000 1.142 77 T CB -0.158 68.629 68.868 -0.136 0.000 0.866 77 T HN 0.410 nan 8.240 nan 0.000 0.444 78 K N -0.363 119.708 120.400 -0.549 0.000 2.116 78 K HA 0.058 4.360 4.320 -0.030 0.000 0.203 78 K C 1.149 177.306 176.600 -0.739 0.000 1.052 78 K CA 1.016 56.787 56.287 -0.861 0.000 0.952 78 K CB 0.081 31.645 32.500 -1.560 0.000 0.729 78 K HN 0.463 nan 8.250 nan 0.000 0.446 79 Y N -1.099 119.129 120.300 -0.120 0.000 2.471 79 Y HA 0.316 4.848 4.550 -0.030 0.000 0.249 79 Y C 0.876 176.752 175.900 -0.041 0.000 1.116 79 Y CA -0.628 57.429 58.100 -0.072 0.000 1.240 79 Y CB 0.964 39.387 38.460 -0.062 0.000 1.251 79 Y HN -0.023 nan 8.280 nan 0.000 0.527 80 G N 1.042 109.884 108.800 0.070 0.000 2.441 80 G HA2 0.061 4.003 3.960 -0.030 0.000 0.243 80 G HA3 0.061 4.003 3.960 -0.030 0.000 0.243 80 G C 0.498 175.422 174.900 0.040 0.000 1.281 80 G CA -0.321 44.815 45.100 0.060 0.000 0.854 80 G HN 0.336 nan 8.290 nan 0.000 0.560 81 K N 0.288 120.713 120.400 0.041 0.000 2.365 81 K HA 0.092 4.394 4.320 -0.030 0.000 0.197 81 K C 0.107 176.720 176.600 0.021 0.000 1.042 81 K CA 1.037 57.341 56.287 0.029 0.000 0.987 81 K CB 0.195 32.712 32.500 0.029 0.000 0.779 81 K HN 0.842 nan 8.250 nan 0.000 0.484 82 D N -1.456 118.959 120.400 0.024 0.000 2.677 82 D HA 0.002 4.624 4.640 -0.030 0.000 0.298 82 D C -0.647 175.668 176.300 0.025 0.000 1.250 82 D CA -0.833 53.179 54.000 0.019 0.000 0.888 82 D CB 0.534 41.345 40.800 0.018 0.000 1.397 82 D HN -0.123 nan 8.370 nan 0.000 0.461 83 D N -0.935 119.476 120.400 0.018 0.000 2.388 83 D HA 0.097 4.719 4.640 -0.030 0.000 0.221 83 D C 0.529 176.840 176.300 0.018 0.000 1.133 83 D CA -0.242 53.772 54.000 0.024 0.000 0.831 83 D CB 0.054 40.856 40.800 0.003 0.000 0.962 83 D HN 0.187 nan 8.370 nan 0.000 0.502 84 S N 0.319 116.029 115.700 0.016 0.000 2.387 84 S HA -0.085 4.367 4.470 -0.030 0.000 0.230 84 S C 1.821 176.421 174.600 0.001 0.000 1.035 84 S CA 0.693 58.893 58.200 0.001 0.000 1.014 84 S CB -0.166 63.032 63.200 -0.003 0.000 0.836 84 S HN 0.369 nan 8.310 nan 0.000 0.466 85 L N -1.176 120.069 121.223 0.037 0.000 2.395 85 L HA 0.112 4.434 4.340 -0.030 0.000 0.218 85 L C 0.123 177.092 176.870 0.164 0.000 1.130 85 L CA 0.662 55.531 54.840 0.049 0.000 0.826 85 L CB 0.140 42.248 42.059 0.082 0.000 0.941 85 L HN 0.343 nan 8.230 nan 0.000 0.451 86 Y N 0.174 120.470 120.300 -0.007 0.000 2.412 86 Y HA 0.318 4.849 4.550 -0.031 0.000 0.339 86 Y C -2.625 173.277 175.900 0.004 0.000 1.151 86 Y CA -2.644 55.459 58.100 0.004 0.000 1.355 86 Y CB 0.754 39.226 38.460 0.019 0.000 1.120 86 Y HN -0.160 nan 8.280 nan 0.000 0.529 87 P HA 0.062 nan 4.420 nan 0.000 0.261 87 P C 0.333 177.446 177.300 -0.312 0.000 1.173 87 P CA 0.396 63.347 63.100 -0.248 0.000 0.760 87 P CB 0.996 32.570 31.700 -0.211 0.000 0.783 88 K N 1.500 121.807 120.400 -0.155 0.000 2.097 88 K HA -0.117 4.185 4.320 -0.030 0.000 0.205 88 K C 0.593 177.135 176.600 -0.097 0.000 1.050 88 K CA 0.762 56.984 56.287 -0.109 0.000 0.938 88 K CB -0.272 32.198 32.500 -0.050 0.000 0.718 88 K HN 0.581 nan 8.250 nan 0.000 0.442 89 D N 0.703 121.052 120.400 -0.086 0.000 2.531 89 D HA -0.041 4.581 4.640 -0.030 0.000 0.239 89 D C -1.864 174.391 176.300 -0.075 0.000 1.144 89 D CA -1.270 52.691 54.000 -0.064 0.000 0.869 89 D CB 1.114 41.882 40.800 -0.052 0.000 1.160 89 D HN -0.140 nan 8.370 nan 0.000 0.484 90 P HA -0.204 nan 4.420 nan 0.000 0.216 90 P C 1.378 178.654 177.300 -0.040 0.000 1.153 90 P CA 0.770 63.845 63.100 -0.042 0.000 0.858 90 P CB 0.201 31.887 31.700 -0.023 0.000 0.789 91 V N -0.323 119.570 119.914 -0.035 0.000 2.307 91 V HA -0.223 3.879 4.120 -0.030 0.000 0.245 91 V C 2.218 178.291 176.094 -0.036 0.000 1.045 91 V CA 1.842 64.125 62.300 -0.028 0.000 1.024 91 V CB -1.027 30.784 31.823 -0.021 0.000 0.651 91 V HN 0.100 nan 8.190 nan 0.000 0.449 92 K N -0.174 120.196 120.400 -0.049 0.000 2.097 92 K HA -0.220 4.082 4.320 -0.030 0.000 0.206 92 K C 2.289 178.834 176.600 -0.092 0.000 1.049 92 K CA 1.499 57.750 56.287 -0.059 0.000 0.933 92 K CB -0.181 32.282 32.500 -0.062 0.000 0.717 92 K HN 0.481 nan 8.250 nan 0.000 0.442 93 Q N 0.085 119.805 119.800 -0.133 0.000 2.230 93 Q HA -0.068 4.254 4.340 -0.030 0.000 0.202 93 Q C 1.838 177.791 176.000 -0.079 0.000 0.963 93 Q CA 1.054 56.729 55.803 -0.213 0.000 0.866 93 Q CB 0.038 28.604 28.738 -0.286 0.000 0.931 93 Q HN 0.334 nan 8.270 nan 0.000 0.452 94 A N 0.811 123.613 122.820 -0.030 0.000 1.969 94 A HA -0.155 4.147 4.320 -0.030 0.000 0.218 94 A C 2.024 179.625 177.584 0.029 0.000 1.169 94 A CA 1.228 53.274 52.037 0.015 0.000 0.635 94 A CB -0.407 18.597 19.000 0.007 0.000 0.810 94 A HN 0.355 nan 8.150 nan 0.000 0.445 95 R N -0.336 120.170 120.500 0.010 0.000 2.073 95 R HA -0.059 4.263 4.340 -0.030 0.000 0.229 95 R C 1.888 178.218 176.300 0.049 0.000 1.120 95 R CA 1.559 57.671 56.100 0.021 0.000 0.967 95 R CB -0.391 29.912 30.300 0.005 0.000 0.862 95 R HN 0.272 nan 8.270 nan 0.000 0.436 96 V N 2.158 122.101 119.914 0.047 0.000 2.252 96 V HA -0.334 3.768 4.120 -0.030 0.000 0.249 96 V C 1.861 178.058 176.094 0.171 0.000 1.056 96 V CA 2.172 64.537 62.300 0.109 0.000 1.022 96 V CB -0.767 31.121 31.823 0.108 0.000 0.641 96 V HN 0.448 nan 8.190 nan 0.000 0.445 97 N N 0.336 119.149 118.700 0.189 0.000 2.132 97 N HA -0.170 4.552 4.740 -0.030 0.000 0.191 97 N C 2.059 177.718 175.510 0.248 0.000 1.015 97 N CA 1.924 55.116 53.050 0.238 0.000 0.864 97 N CB -0.448 38.189 38.487 0.250 0.000 1.006 97 N HN 0.465 nan 8.380 nan 0.000 0.430 98 S N 0.659 116.461 115.700 0.170 0.000 2.368 98 S HA 0.012 4.464 4.470 -0.030 0.000 0.224 98 S C 2.072 176.793 174.600 0.200 0.000 1.029 98 S CA 0.977 59.273 58.200 0.159 0.000 0.988 98 S CB -0.197 63.052 63.200 0.082 0.000 0.838 98 S HN 0.522 nan 8.310 nan 0.000 0.462 99 A N 0.898 123.820 122.820 0.170 0.000 2.067 99 A HA 0.102 4.404 4.320 -0.030 0.000 0.219 99 A C 2.003 179.729 177.584 0.238 0.000 1.158 99 A CA 0.850 53.020 52.037 0.222 0.000 0.661 99 A CB -0.510 18.580 19.000 0.149 0.000 0.801 99 A HN 0.450 nan 8.150 nan 0.000 0.452 100 L N -1.703 119.609 121.223 0.149 0.000 2.179 100 L HA -0.082 4.240 4.340 -0.030 0.000 0.208 100 L C 2.428 179.151 176.870 -0.245 0.000 1.096 100 L CA 0.879 55.717 54.840 -0.003 0.000 0.779 100 L CB -0.433 41.600 42.059 -0.044 0.000 0.922 100 L HN 0.441 nan 8.230 nan 0.000 0.443 101 H N -1.659 117.396 119.070 -0.025 0.000 2.482 101 H HA -0.065 4.473 4.556 -0.030 0.000 0.286 101 H C 1.936 177.264 175.328 -0.001 0.000 1.017 101 H CA 0.955 56.966 56.048 -0.062 0.000 1.322 101 H CB 0.209 29.961 29.762 -0.017 0.000 1.426 101 H HN 0.267 nan 8.280 nan 0.000 0.546 102 F N 2.388 122.385 119.950 0.077 0.000 2.084 102 F HA -0.145 4.364 4.527 -0.032 0.000 0.296 102 F C 2.530 178.360 175.800 0.050 0.000 1.111 102 F CA 1.387 59.418 58.000 0.053 0.000 1.224 102 F CB -0.148 38.879 39.000 0.044 0.000 0.991 102 F HN -0.055 nan 8.300 nan 0.000 0.471 103 E N 0.479 120.570 120.200 -0.181 0.000 2.049 103 E HA -0.220 4.112 4.350 -0.030 0.000 0.198 103 E C 2.311 178.841 176.600 -0.117 0.000 1.007 103 E CA 1.940 58.242 56.400 -0.163 0.000 0.809 103 E CB -0.489 29.273 29.700 0.103 0.000 0.749 103 E HN 0.472 nan 8.360 nan 0.000 0.450 104 S N -0.641 114.951 115.700 -0.179 0.000 2.359 104 S HA -0.149 4.303 4.470 -0.030 0.000 0.224 104 S C 1.863 176.462 174.600 -0.002 0.000 1.035 104 S CA 1.364 59.489 58.200 -0.126 0.000 1.018 104 S CB -0.393 62.626 63.200 -0.301 0.000 0.876 104 S HN 0.498 nan 8.310 nan 0.000 0.448 105 G N -0.231 108.532 108.800 -0.061 0.000 2.662 105 G HA2 0.171 4.113 3.960 -0.030 0.000 0.212 105 G HA3 0.171 4.113 3.960 -0.030 0.000 0.212 105 G C 1.159 175.986 174.900 -0.122 0.000 1.141 105 G CA 0.472 45.542 45.100 -0.049 0.000 0.797 105 G HN 0.422 nan 8.290 nan 0.000 0.531 106 V N 0.097 119.864 119.914 -0.245 0.000 2.870 106 V HA 0.234 4.336 4.120 -0.030 0.000 0.232 106 V C 2.559 178.471 176.094 -0.303 0.000 1.161 106 V CA 0.223 62.340 62.300 -0.306 0.000 1.204 106 V CB -0.510 31.051 31.823 -0.436 0.000 1.003 106 V HN 0.165 nan 8.190 nan 0.000 0.499 107 L N -0.551 120.425 121.223 -0.412 0.000 2.027 107 L HA -0.129 4.193 4.340 -0.030 0.000 0.206 107 L C 2.417 179.242 176.870 -0.075 0.000 1.074 107 L CA 2.220 56.928 54.840 -0.221 0.000 0.745 107 L CB -0.487 41.452 42.059 -0.199 0.000 0.898 107 L HN 0.461 nan 8.230 nan 0.000 0.433 108 F N 0.617 120.471 119.950 -0.161 0.000 2.234 108 F HA 0.006 4.514 4.527 -0.031 0.000 0.296 108 F C 2.388 178.118 175.800 -0.116 0.000 1.089 108 F CA 0.883 58.821 58.000 -0.103 0.000 1.343 108 F CB -0.154 38.829 39.000 -0.028 0.000 1.040 108 F HN -0.051 nan 8.300 nan 0.000 0.498 109 A N 1.114 123.892 122.820 -0.070 0.000 1.902 109 A HA -0.177 4.125 4.320 -0.030 0.000 0.217 109 A C 2.295 179.709 177.584 -0.283 0.000 1.181 109 A CA 1.788 53.703 52.037 -0.203 0.000 0.623 109 A CB -0.701 18.217 19.000 -0.138 0.000 0.818 109 A HN 0.477 nan 8.150 nan 0.000 0.443 110 R N -1.348 118.999 120.500 -0.255 0.000 2.075 110 R HA -0.010 4.312 4.340 -0.030 0.000 0.232 110 R C 2.351 178.532 176.300 -0.198 0.000 1.126 110 R CA 1.397 57.381 56.100 -0.193 0.000 0.963 110 R CB -0.388 29.815 30.300 -0.161 0.000 0.858 110 R HN 0.627 nan 8.270 nan 0.000 0.435 111 M N 0.653 120.050 119.600 -0.338 0.000 2.080 111 M HA -0.241 4.221 4.480 -0.030 0.000 0.260 111 M C 2.405 178.335 176.300 -0.616 0.000 1.068 111 M CA 1.697 56.651 55.300 -0.577 0.000 1.109 111 M CB -0.145 32.097 32.600 -0.596 0.000 1.342 111 M HN 0.046 nan 8.290 nan 0.000 0.405 112 R N -0.637 119.528 120.500 -0.557 0.000 2.105 112 R HA -0.204 4.118 4.340 -0.030 0.000 0.239 112 R C 2.078 178.319 176.300 -0.100 0.000 1.135 112 R CA 1.807 57.678 56.100 -0.381 0.000 0.967 112 R CB -0.516 29.437 30.300 -0.579 0.000 0.861 112 R HN 0.484 nan 8.270 nan 0.000 0.442 113 F N 0.423 120.225 119.950 -0.247 0.000 2.365 113 F HA -0.100 4.408 4.527 -0.031 0.000 0.300 113 F C 1.740 177.491 175.800 -0.082 0.000 1.090 113 F CA 0.645 58.558 58.000 -0.145 0.000 1.408 113 F CB 0.265 39.155 39.000 -0.182 0.000 1.060 113 F HN 0.009 nan 8.300 nan 0.000 0.534 114 I N -1.465 119.070 120.570 -0.057 0.000 2.556 114 I HA -0.165 3.987 4.170 -0.030 0.000 0.251 114 I C 1.786 178.002 176.117 0.164 0.000 1.105 114 I CA 0.665 61.958 61.300 -0.013 0.000 1.436 114 I CB -0.683 37.318 38.000 0.002 0.000 1.139 114 I HN 0.030 nan 8.210 nan 0.000 0.438 115 F N 1.492 121.368 119.950 -0.123 0.000 2.270 115 F HA -0.005 4.503 4.527 -0.031 0.000 0.295 115 F C 2.583 178.286 175.800 -0.161 0.000 1.087 115 F CA 0.704 58.627 58.000 -0.127 0.000 1.365 115 F CB -0.893 38.049 39.000 -0.097 0.000 1.056 115 F HN 0.145 nan 8.300 nan 0.000 0.506 116 E N 1.106 121.321 120.200 0.026 0.000 2.047 116 E HA -0.212 4.120 4.350 -0.030 0.000 0.191 116 E C 2.414 178.764 176.600 -0.416 0.000 0.987 116 E CA 1.327 57.666 56.400 -0.102 0.000 0.799 116 E CB -0.075 29.539 29.700 -0.144 0.000 0.752 116 E HN 0.376 nan 8.360 nan 0.000 0.449 117 R N 0.491 120.759 120.500 -0.387 0.000 2.152 117 R HA -0.125 4.198 4.340 -0.030 0.000 0.232 117 R C 2.161 178.403 176.300 -0.097 0.000 1.117 117 R CA 1.572 57.523 56.100 -0.248 0.000 0.981 117 R CB -0.582 29.740 30.300 0.037 0.000 0.870 117 R HN 0.281 nan 8.270 nan 0.000 0.451 118 I N 1.099 121.591 120.570 -0.130 0.000 2.333 118 I HA -0.163 3.989 4.170 -0.030 0.000 0.246 118 I C 2.083 178.061 176.117 -0.232 0.000 1.106 118 I CA 0.987 62.196 61.300 -0.150 0.000 1.411 118 I CB -0.047 37.845 38.000 -0.180 0.000 1.082 118 I HN 0.104 nan 8.210 nan 0.000 0.420 119 L N -1.062 119.964 121.223 -0.329 0.000 2.341 119 L HA -0.002 4.320 4.340 -0.030 0.000 0.214 119 L C 1.439 177.927 176.870 -0.637 0.000 1.115 119 L CA 0.837 55.355 54.840 -0.536 0.000 0.820 119 L CB -0.045 41.606 42.059 -0.680 0.000 0.944 119 L HN 0.151 nan 8.230 nan 0.000 0.452 120 F N -2.951 116.923 119.950 -0.126 0.000 2.834 120 F HA 0.231 4.740 4.527 -0.030 0.000 0.332 120 F C 1.363 177.315 175.800 0.254 0.000 1.056 120 F CA -0.292 57.697 58.000 -0.018 0.000 1.178 120 F CB 0.287 39.212 39.000 -0.124 0.000 1.037 120 F HN -0.158 nan 8.300 nan 0.000 0.580 121 F N -0.573 119.475 119.950 0.164 0.000 2.683 121 F HA 0.380 4.889 4.527 -0.029 0.000 0.306 121 F C 1.609 177.432 175.800 0.039 0.000 1.102 121 F CA 0.108 58.167 58.000 0.098 0.000 1.244 121 F CB 0.717 39.765 39.000 0.080 0.000 1.029 121 F HN 0.056 nan 8.300 nan 0.000 0.545 122 G N 1.256 110.164 108.800 0.179 0.000 2.143 122 G HA2 -0.248 3.694 3.960 -0.030 0.000 0.248 122 G HA3 -0.248 3.694 3.960 -0.030 0.000 0.248 122 G C 0.050 174.973 174.900 0.038 0.000 0.991 122 G CA -0.206 44.940 45.100 0.076 0.000 0.689 122 G HN 0.106 nan 8.290 nan 0.000 0.522 123 K N 0.495 120.917 120.400 0.038 0.000 2.144 123 K HA 0.617 4.919 4.320 -0.030 0.000 0.270 123 K C 1.186 177.768 176.600 -0.031 0.000 1.005 123 K CA 0.164 56.461 56.287 0.017 0.000 0.932 123 K CB 1.534 34.058 32.500 0.039 0.000 1.021 123 K HN 0.475 nan 8.250 nan 0.000 0.462 124 S N -1.321 114.362 115.700 -0.028 0.000 2.666 124 S HA 0.048 4.500 4.470 -0.030 0.000 0.239 124 S C -0.073 174.504 174.600 -0.039 0.000 1.031 124 S CA -0.482 57.692 58.200 -0.043 0.000 1.015 124 S CB -0.063 63.117 63.200 -0.034 0.000 0.981 124 S HN 0.636 nan 8.310 nan 0.000 0.547 125 D N 1.012 121.393 120.400 -0.031 0.000 2.350 125 D HA 0.491 5.113 4.640 -0.030 0.000 0.238 125 D C -0.683 175.599 176.300 -0.030 0.000 0.989 125 D CA -0.984 53.000 54.000 -0.027 0.000 0.921 125 D CB 0.630 41.418 40.800 -0.020 0.000 1.297 125 D HN -0.027 nan 8.370 nan 0.000 0.490 126 I N 1.199 121.757 120.570 -0.020 0.000 2.361 126 I HA 0.280 4.432 4.170 -0.030 0.000 0.282 126 I C -2.287 173.818 176.117 -0.020 0.000 1.075 126 I CA -2.631 58.659 61.300 -0.016 0.000 1.205 126 I CB -0.445 37.563 38.000 0.014 0.000 1.406 126 I HN 0.121 nan 8.210 nan 0.000 0.481 127 P HA -0.034 nan 4.420 nan 0.000 0.266 127 P C 1.161 178.456 177.300 -0.009 0.000 1.186 127 P CA 0.181 63.264 63.100 -0.029 0.000 0.767 127 P CB 0.990 32.658 31.700 -0.053 0.000 0.820 128 E N 2.232 122.433 120.200 0.002 0.000 2.171 128 E HA -0.291 4.041 4.350 -0.030 0.000 0.197 128 E C 1.129 177.737 176.600 0.015 0.000 0.997 128 E CA 1.689 58.095 56.400 0.009 0.000 0.810 128 E CB -0.073 29.631 29.700 0.007 0.000 0.738 128 E HN 0.517 nan 8.360 nan 0.000 0.467 129 D N -0.315 120.101 120.400 0.026 0.000 2.194 129 D HA -0.149 4.473 4.640 -0.030 0.000 0.204 129 D C 1.812 178.204 176.300 0.154 0.000 0.964 129 D CA 0.477 54.510 54.000 0.055 0.000 0.846 129 D CB -0.350 40.499 40.800 0.083 0.000 0.962 129 D HN 0.027 nan 8.370 nan 0.000 0.490 130 R N 1.027 121.600 120.500 0.122 0.000 2.080 130 R HA -0.062 4.260 4.340 -0.030 0.000 0.236 130 R C 2.616 178.977 176.300 0.102 0.000 1.137 130 R CA 1.158 57.334 56.100 0.128 0.000 0.943 130 R CB -1.194 29.076 30.300 -0.049 0.000 0.846 130 R HN 0.128 nan 8.270 nan 0.000 0.431 131 V N 1.170 121.110 119.914 0.043 0.000 2.250 131 V HA -0.332 3.770 4.120 -0.030 0.000 0.250 131 V C 1.980 178.078 176.094 0.007 0.000 1.060 131 V CA 2.396 64.707 62.300 0.019 0.000 1.030 131 V CB -0.573 31.265 31.823 0.024 0.000 0.643 131 V HN 0.424 nan 8.190 nan 0.000 0.445 132 E N -1.268 118.938 120.200 0.010 0.000 2.110 132 E HA -0.214 4.118 4.350 -0.030 0.000 0.193 132 E C 2.181 178.770 176.600 -0.018 0.000 0.988 132 E CA 1.498 57.883 56.400 -0.025 0.000 0.804 132 E CB -0.271 29.380 29.700 -0.082 0.000 0.745 132 E HN 0.659 nan 8.360 nan 0.000 0.458 133 Y N 0.436 120.735 120.300 -0.000 0.000 2.181 133 Y HA -0.203 4.328 4.550 -0.031 0.000 0.288 133 Y C 2.252 178.095 175.900 -0.096 0.000 1.146 133 Y CA 0.725 58.818 58.100 -0.011 0.000 1.164 133 Y CB -0.417 38.076 38.460 0.055 0.000 0.982 133 Y HN -0.098 nan 8.280 nan 0.000 0.515 134 V N -0.383 119.527 119.914 -0.007 0.000 2.323 134 V HA -0.244 3.858 4.120 -0.030 0.000 0.244 134 V C 2.282 178.032 176.094 -0.574 0.000 1.041 134 V CA 1.587 63.708 62.300 -0.299 0.000 1.025 134 V CB -0.510 31.109 31.823 -0.340 0.000 0.656 134 V HN 0.319 nan 8.190 nan 0.000 0.451 135 Q N 0.018 119.610 119.800 -0.347 0.000 2.135 135 Q HA -0.210 4.112 4.340 -0.030 0.000 0.204 135 Q C 2.293 178.302 176.000 0.015 0.000 0.981 135 Q CA 1.423 57.139 55.803 -0.145 0.000 0.856 135 Q CB -0.377 28.385 28.738 0.040 0.000 0.902 135 Q HN 0.519 nan 8.270 nan 0.000 0.425 136 K N 0.422 120.833 120.400 0.017 0.000 2.097 136 K HA -0.079 4.223 4.320 -0.030 0.000 0.205 136 K C 2.235 178.913 176.600 0.129 0.000 1.050 136 K CA 1.226 57.566 56.287 0.087 0.000 0.938 136 K CB -0.060 32.482 32.500 0.071 0.000 0.718 136 K HN 0.241 nan 8.250 nan 0.000 0.442 137 S N 0.263 116.004 115.700 0.069 0.000 2.368 137 S HA -0.181 4.271 4.470 -0.030 0.000 0.225 137 S C 1.981 176.732 174.600 0.252 0.000 1.030 137 S CA 0.953 59.223 58.200 0.117 0.000 0.999 137 S CB -0.509 62.680 63.200 -0.019 0.000 0.844 137 S HN 0.207 nan 8.310 nan 0.000 0.459 138 Y N 2.180 122.538 120.300 0.095 0.000 2.114 138 Y HA -0.050 4.487 4.550 -0.023 0.000 0.282 138 Y C 2.743 178.744 175.900 0.169 0.000 1.165 138 Y CA 0.985 59.110 58.100 0.041 0.000 1.148 138 Y CB -1.220 37.132 38.460 -0.180 0.000 0.972 138 Y HN 0.550 nan 8.280 nan 0.000 0.504 139 E N 0.265 120.706 120.200 0.401 0.000 2.106 139 E HA -0.149 4.183 4.350 -0.030 0.000 0.192 139 E C 2.069 178.780 176.600 0.184 0.000 0.984 139 E CA 0.700 57.280 56.400 0.300 0.000 0.806 139 E CB -0.278 29.552 29.700 0.215 0.000 0.750 139 E HN 0.458 nan 8.360 nan 0.000 0.458 140 L N 0.698 122.041 121.223 0.199 0.000 2.191 140 L HA -0.170 4.152 4.340 -0.030 0.000 0.212 140 L C 2.550 179.424 176.870 0.006 0.000 1.103 140 L CA 0.382 55.301 54.840 0.132 0.000 0.769 140 L CB -0.247 42.008 42.059 0.327 0.000 0.908 140 L HN 0.293 nan 8.230 nan 0.000 0.438 141 L N -0.154 121.161 121.223 0.154 0.000 2.102 141 L HA -0.103 4.219 4.340 -0.030 0.000 0.202 141 L C 2.370 179.189 176.870 -0.084 0.000 1.076 141 L CA 1.634 56.493 54.840 0.031 0.000 0.761 141 L CB -0.514 41.634 42.059 0.148 0.000 0.921 141 L HN 0.113 nan 8.230 nan 0.000 0.444 142 E N 0.106 120.321 120.200 0.025 0.000 2.097 142 E HA -0.277 4.055 4.350 -0.030 0.000 0.196 142 E C 1.663 178.240 176.600 -0.039 0.000 1.000 142 E CA 2.014 58.426 56.400 0.020 0.000 0.804 142 E CB -0.297 29.502 29.700 0.165 0.000 0.740 142 E HN 0.567 nan 8.360 nan 0.000 0.454 143 D N -0.951 119.426 120.400 -0.038 0.000 2.310 143 D HA -0.083 4.540 4.640 -0.030 0.000 0.212 143 D C 1.426 177.647 176.300 -0.132 0.000 0.965 143 D CA 1.331 55.286 54.000 -0.074 0.000 0.879 143 D CB -0.226 40.541 40.800 -0.057 0.000 0.921 143 D HN 0.239 nan 8.370 nan 0.000 0.510 144 T N 0.136 114.570 114.554 -0.201 0.000 3.054 144 T HA 0.120 4.452 4.350 -0.030 0.000 0.259 144 T C 1.382 175.963 174.700 -0.199 0.000 1.092 144 T CA -0.021 61.928 62.100 -0.252 0.000 1.121 144 T CB 0.271 68.883 68.868 -0.427 0.000 0.912 144 T HN 0.095 nan 8.240 nan 0.000 0.489 145 L N 3.435 124.539 121.223 -0.199 0.000 2.672 145 L HA 0.146 4.468 4.340 -0.030 0.000 0.238 145 L C 1.780 178.581 176.870 -0.115 0.000 1.392 145 L CA -0.357 54.372 54.840 -0.186 0.000 1.238 145 L CB -0.205 41.706 42.059 -0.247 0.000 1.548 145 L HN 0.171 nan 8.230 nan 0.000 0.423 146 V N -3.938 115.920 119.914 -0.093 0.000 2.667 146 V HA -0.012 4.090 4.120 -0.030 0.000 0.252 146 V C 0.943 177.003 176.094 -0.056 0.000 1.065 146 V CA 0.864 63.125 62.300 -0.065 0.000 1.083 146 V CB -0.258 31.532 31.823 -0.055 0.000 0.692 146 V HN 0.372 nan 8.190 nan 0.000 0.468 147 D N 0.454 120.820 120.400 -0.058 0.000 2.478 147 D HA 0.209 4.831 4.640 -0.030 0.000 0.263 147 D C 0.426 176.665 176.300 -0.101 0.000 1.153 147 D CA -0.183 53.787 54.000 -0.051 0.000 1.038 147 D CB 1.267 42.063 40.800 -0.006 0.000 1.120 147 D HN 0.095 nan 8.370 nan 0.000 0.564 148 D N -0.802 119.506 120.400 -0.154 0.000 2.263 148 D HA -0.007 4.615 4.640 -0.030 0.000 0.208 148 D C -0.128 175.789 176.300 -0.639 0.000 0.971 148 D CA 1.161 54.911 54.000 -0.417 0.000 0.867 148 D CB 0.097 40.560 40.800 -0.561 0.000 0.929 148 D HN 0.160 nan 8.370 nan 0.000 0.492 149 F N -1.751 118.265 119.950 0.111 0.000 2.629 149 F HA 0.144 4.657 4.527 -0.022 0.000 0.316 149 F C 1.229 177.052 175.800 0.039 0.000 1.081 149 F CA -1.282 56.823 58.000 0.175 0.000 0.954 149 F CB 1.248 40.342 39.000 0.157 0.000 1.337 149 F HN -0.345 nan 8.300 nan 0.000 0.474 150 V N -0.326 119.730 119.914 0.237 0.000 2.568 150 V HA -0.033 4.069 4.120 -0.030 0.000 0.253 150 V C 1.006 177.120 176.094 0.034 0.000 1.072 150 V CA 2.076 64.385 62.300 0.014 0.000 1.084 150 V CB -1.038 30.793 31.823 0.015 0.000 0.676 150 V HN 0.790 nan 8.190 nan 0.000 0.469 151 A N -0.936 121.944 122.820 0.099 0.000 2.631 151 A HA 0.788 5.090 4.320 -0.030 0.000 0.294 151 A C 0.688 178.313 177.584 0.068 0.000 1.156 151 A CA 0.453 52.529 52.037 0.064 0.000 0.963 151 A CB -0.272 18.771 19.000 0.072 0.000 1.202 151 A HN 1.615 nan 8.150 nan 0.000 0.523 152 G N -0.173 108.684 108.800 0.095 0.000 2.350 152 G HA2 0.237 4.179 3.960 -0.030 0.000 0.282 152 G HA3 0.237 4.179 3.960 -0.030 0.000 0.282 152 G C -2.646 172.351 174.900 0.161 0.000 1.314 152 G CA 0.169 45.326 45.100 0.095 0.000 0.915 152 G HN -0.115 nan 8.290 nan 0.000 0.499 153 P HA 0.148 nan 4.420 nan 0.000 0.231 153 P C 0.555 178.045 177.300 0.316 0.000 1.168 153 P CA 0.954 64.163 63.100 0.182 0.000 0.779 153 P CB 0.274 32.034 31.700 0.099 0.000 0.844 154 T N 1.555 116.242 114.554 0.222 0.000 2.824 154 T HA 0.356 4.688 4.350 -0.030 0.000 0.280 154 T C 0.138 174.804 174.700 -0.058 0.000 0.995 154 T CA -0.467 61.694 62.100 0.101 0.000 1.009 154 T CB 1.174 70.058 68.868 0.027 0.000 0.955 154 T HN -0.072 nan 8.240 nan 0.000 0.452 155 M N 3.874 123.184 119.600 -0.484 0.000 2.248 155 M HA 0.211 4.673 4.480 -0.030 0.000 0.345 155 M C 0.227 176.298 176.300 -0.380 0.000 1.243 155 M CA 0.388 55.231 55.300 -0.763 0.000 1.090 155 M CB 0.160 32.143 32.600 -1.028 0.000 1.683 155 M HN 0.893 nan 8.290 nan 0.000 0.450 156 T N 1.300 115.660 114.554 -0.324 0.000 2.864 156 T HA 0.438 4.770 4.350 -0.030 0.000 0.289 156 T C 1.040 175.515 174.700 -0.376 0.000 1.082 156 T CA -0.801 61.166 62.100 -0.223 0.000 1.009 156 T CB 0.753 69.604 68.868 -0.029 0.000 1.234 156 T HN 0.740 nan 8.240 nan 0.000 0.526 157 I N -0.732 119.742 120.570 -0.159 0.000 2.700 157 I HA 0.109 4.261 4.170 -0.030 0.000 0.261 157 I C 2.438 178.579 176.117 0.041 0.000 1.219 157 I CA 1.181 62.446 61.300 -0.057 0.000 1.463 157 I CB -0.811 37.250 38.000 0.101 0.000 1.092 157 I HN 0.665 nan 8.210 nan 0.000 0.452 158 A N 1.299 124.160 122.820 0.069 0.000 2.015 158 A HA -0.165 4.137 4.320 -0.030 0.000 0.219 158 A C 2.013 179.721 177.584 0.205 0.000 1.163 158 A CA 1.774 53.907 52.037 0.160 0.000 0.646 158 A CB -0.578 18.521 19.000 0.166 0.000 0.806 158 A HN 0.541 nan 8.150 nan 0.000 0.448 159 D N -0.687 119.779 120.400 0.110 0.000 2.123 159 D HA -0.074 4.548 4.640 -0.030 0.000 0.200 159 D C 1.707 178.240 176.300 0.388 0.000 0.976 159 D CA 0.983 55.169 54.000 0.309 0.000 0.831 159 D CB -0.307 40.604 40.800 0.185 0.000 0.974 159 D HN 0.624 nan 8.370 nan 0.000 0.469 160 F N 1.230 121.304 119.950 0.207 0.000 2.126 160 F HA -0.217 4.291 4.527 -0.032 0.000 0.299 160 F C 2.973 178.854 175.800 0.134 0.000 1.096 160 F CA 0.403 58.490 58.000 0.146 0.000 1.255 160 F CB -0.262 38.799 39.000 0.101 0.000 0.997 160 F HN -0.072 nan 8.300 nan 0.000 0.479 161 S N -0.156 115.740 115.700 0.327 0.000 2.343 161 S HA -0.210 4.242 4.470 -0.030 0.000 0.219 161 S C 2.164 176.926 174.600 0.269 0.000 1.033 161 S CA 1.712 60.036 58.200 0.207 0.000 1.014 161 S CB -0.757 62.561 63.200 0.196 0.000 0.915 161 S HN 0.431 nan 8.310 nan 0.000 0.435 162 C N 0.987 120.506 119.300 0.366 0.000 2.432 162 C HA -0.003 4.439 4.460 -0.030 0.000 0.277 162 C C 2.460 177.764 174.990 0.523 0.000 1.249 162 C CA 0.602 59.886 59.018 0.444 0.000 1.725 162 C CB -1.485 26.552 27.740 0.494 0.000 2.028 162 C HN 0.666 nan 8.230 nan 0.000 0.477 163 I N 2.341 123.213 120.570 0.504 0.000 2.226 163 I HA -0.158 3.994 4.170 -0.030 0.000 0.245 163 I C 2.738 178.984 176.117 0.215 0.000 1.100 163 I CA 2.085 63.545 61.300 0.267 0.000 1.374 163 I CB -0.685 37.349 38.000 0.058 0.000 1.057 163 I HN 0.441 nan 8.210 nan 0.000 0.413 164 S N -1.446 114.370 115.700 0.194 0.000 2.368 164 S HA -0.202 4.250 4.470 -0.030 0.000 0.225 164 S C 2.036 176.722 174.600 0.144 0.000 1.030 164 S CA 1.900 60.169 58.200 0.115 0.000 0.999 164 S CB -1.251 61.991 63.200 0.071 0.000 0.844 164 S HN 0.487 nan 8.310 nan 0.000 0.459 165 T N 2.867 117.537 114.554 0.193 0.000 2.668 165 T HA 0.104 4.436 4.350 -0.030 0.000 0.262 165 T C 1.799 176.615 174.700 0.192 0.000 1.045 165 T CA 1.362 63.582 62.100 0.201 0.000 1.152 165 T CB -0.394 68.606 68.868 0.220 0.000 0.864 165 T HN 0.261 nan 8.240 nan 0.000 0.419 166 I N 2.341 123.057 120.570 0.243 0.000 2.264 166 I HA -0.149 4.003 4.170 -0.030 0.000 0.248 166 I C 2.696 178.914 176.117 0.169 0.000 1.111 166 I CA 1.625 63.069 61.300 0.240 0.000 1.382 166 I CB -1.258 36.940 38.000 0.330 0.000 1.060 166 I HN 0.353 nan 8.210 nan 0.000 0.418 167 S N -0.654 115.137 115.700 0.151 0.000 2.507 167 S HA -0.035 4.417 4.470 -0.030 0.000 0.235 167 S C 1.915 176.593 174.600 0.131 0.000 0.988 167 S CA 0.922 59.192 58.200 0.116 0.000 0.944 167 S CB -0.099 63.168 63.200 0.112 0.000 0.762 167 S HN 0.335 nan 8.310 nan 0.000 0.526 168 S N 1.587 117.389 115.700 0.170 0.000 2.384 168 S HA 0.267 4.719 4.470 -0.030 0.000 0.217 168 S C 1.581 176.386 174.600 0.342 0.000 1.041 168 S CA 0.484 58.830 58.200 0.244 0.000 0.948 168 S CB -0.458 62.916 63.200 0.290 0.000 0.872 168 S HN 0.450 nan 8.310 nan 0.000 0.512 169 I N 2.973 123.704 120.570 0.269 0.000 2.756 169 I HA -0.087 4.065 4.170 -0.030 0.000 0.262 169 I C 2.079 178.386 176.117 0.317 0.000 1.225 169 I CA 0.855 62.315 61.300 0.266 0.000 1.472 169 I CB -0.248 37.735 38.000 -0.029 0.000 1.094 169 I HN 0.378 nan 8.210 nan 0.000 0.454 170 M N -2.014 117.733 119.600 0.245 0.000 2.419 170 M HA 0.216 4.678 4.480 -0.030 0.000 0.264 170 M C 1.901 178.302 176.300 0.168 0.000 1.082 170 M CA 1.505 56.914 55.300 0.183 0.000 1.119 170 M CB -1.023 31.576 32.600 -0.002 0.000 1.398 170 M HN 0.082 nan 8.290 nan 0.000 0.453 171 G N 0.402 109.301 108.800 0.166 0.000 2.848 171 G HA2 0.194 4.137 3.960 -0.030 0.000 0.208 171 G HA3 0.194 4.137 3.960 -0.030 0.000 0.208 171 G C 1.127 176.103 174.900 0.127 0.000 1.152 171 G CA 0.482 45.660 45.100 0.130 0.000 0.789 171 G HN 0.379 nan 8.290 nan 0.000 0.531 172 V N -0.575 119.450 119.914 0.185 0.000 2.911 172 V HA 0.181 4.283 4.120 -0.030 0.000 0.237 172 V C 0.549 176.751 176.094 0.181 0.000 1.156 172 V CA 0.317 62.721 62.300 0.173 0.000 1.180 172 V CB 0.876 32.861 31.823 0.270 0.000 0.932 172 V HN -0.020 nan 8.190 nan 0.000 0.483 173 V N 3.694 123.747 119.914 0.231 0.000 2.326 173 V HA 0.388 4.491 4.120 -0.030 0.000 0.281 173 V C -2.529 173.751 176.094 0.310 0.000 1.015 173 V CA -1.955 60.474 62.300 0.214 0.000 0.823 173 V CB 1.227 33.129 31.823 0.132 0.000 1.009 173 V HN 0.285 nan 8.190 nan 0.000 0.436 174 P HA -0.041 nan 4.420 nan 0.000 0.261 174 P C -0.576 176.875 177.300 0.252 0.000 1.165 174 P CA 0.057 63.280 63.100 0.206 0.000 0.759 174 P CB 0.752 32.549 31.700 0.162 0.000 0.772 175 L N 3.387 124.682 121.223 0.119 0.000 2.277 175 L HA 0.297 4.619 4.340 -0.030 0.000 0.284 175 L C 0.368 177.356 176.870 0.197 0.000 1.028 175 L CA -0.560 54.230 54.840 -0.083 0.000 0.835 175 L CB 0.469 42.225 42.059 -0.506 0.000 1.215 175 L HN 0.277 nan 8.230 nan 0.000 0.425 176 E N 2.944 123.310 120.200 0.276 0.000 2.299 176 E HA -0.031 4.301 4.350 -0.030 0.000 0.272 176 E C 0.618 177.411 176.600 0.321 0.000 1.043 176 E CA 0.198 56.756 56.400 0.263 0.000 0.895 176 E CB 0.924 30.764 29.700 0.233 0.000 1.011 176 E HN 0.791 nan 8.360 nan 0.000 0.432 177 Q N 2.770 122.608 119.800 0.063 0.000 2.172 177 Q HA -0.153 4.169 4.340 -0.030 0.000 0.200 177 Q C 1.669 177.637 176.000 -0.053 0.000 0.964 177 Q CA 1.606 57.296 55.803 -0.187 0.000 0.855 177 Q CB 0.122 28.417 28.738 -0.739 0.000 0.918 177 Q HN 0.711 nan 8.270 nan 0.000 0.444 178 S N -0.061 115.620 115.700 -0.031 0.000 2.423 178 S HA -0.073 4.379 4.470 -0.030 0.000 0.231 178 S C 1.600 176.183 174.600 -0.029 0.000 1.014 178 S CA 0.810 58.992 58.200 -0.029 0.000 0.965 178 S CB -0.031 63.154 63.200 -0.024 0.000 0.785 178 S HN 0.281 nan 8.310 nan 0.000 0.495 179 K N 0.215 120.593 120.400 -0.036 0.000 2.356 179 K HA 0.112 4.414 4.320 -0.030 0.000 0.195 179 K C -0.201 176.161 176.600 -0.398 0.000 1.037 179 K CA 0.518 56.679 56.287 -0.210 0.000 1.014 179 K CB 0.117 32.458 32.500 -0.266 0.000 0.815 179 K HN 0.562 nan 8.250 nan 0.000 0.507 180 H N 0.069 119.207 119.070 0.115 0.000 2.386 180 H HA 0.127 4.663 4.556 -0.033 0.000 0.232 180 H C -2.025 173.421 175.328 0.198 0.000 1.416 180 H CA -1.628 54.507 56.048 0.145 0.000 1.285 180 H CB 0.671 30.520 29.762 0.145 0.000 1.625 180 H HN 0.018 nan 8.280 nan 0.000 0.521 181 P HA -0.159 nan 4.420 nan 0.000 0.218 181 P C 1.347 178.752 177.300 0.175 0.000 1.149 181 P CA 0.998 64.194 63.100 0.160 0.000 0.817 181 P CB 0.630 32.368 31.700 0.064 0.000 0.785 182 R N -0.394 120.183 120.500 0.129 0.000 2.075 182 R HA -0.021 4.301 4.340 -0.030 0.000 0.232 182 R C 2.638 179.023 176.300 0.141 0.000 1.126 182 R CA 1.126 57.280 56.100 0.090 0.000 0.963 182 R CB -0.790 29.523 30.300 0.022 0.000 0.858 182 R HN 0.204 nan 8.270 nan 0.000 0.435 183 I N -0.466 120.197 120.570 0.156 0.000 2.163 183 I HA -0.328 3.824 4.170 -0.030 0.000 0.243 183 I C 1.853 178.122 176.117 0.254 0.000 1.085 183 I CA 1.541 62.954 61.300 0.188 0.000 1.347 183 I CB -0.304 37.719 38.000 0.039 0.000 1.044 183 I HN 0.159 nan 8.210 nan 0.000 0.408 184 Y N 0.526 120.931 120.300 0.174 0.000 2.200 184 Y HA -0.216 4.336 4.550 0.004 0.000 0.290 184 Y C 2.620 178.575 175.900 0.091 0.000 1.137 184 Y CA 1.434 59.603 58.100 0.114 0.000 1.163 184 Y CB -0.588 37.911 38.460 0.066 0.000 0.988 184 Y HN 0.122 nan 8.280 nan 0.000 0.518 185 A N -0.804 122.156 122.820 0.233 0.000 1.972 185 A HA -0.247 4.055 4.320 -0.030 0.000 0.219 185 A C 1.943 179.602 177.584 0.125 0.000 1.169 185 A CA 1.617 53.734 52.037 0.133 0.000 0.635 185 A CB -1.261 17.795 19.000 0.092 0.000 0.810 185 A HN 0.772 nan 8.150 nan 0.000 0.446 186 W N 0.595 121.866 121.300 -0.047 0.000 2.407 186 W HA -0.074 4.561 4.660 -0.041 0.000 0.305 186 W C 1.654 178.159 176.519 -0.023 0.000 1.196 186 W CA 1.565 58.870 57.345 -0.065 0.000 1.311 186 W CB -0.318 29.115 29.460 -0.044 0.000 1.135 186 W HN 0.256 nan 8.180 nan 0.000 0.514 187 I N 1.088 121.539 120.570 -0.199 0.000 2.151 187 I HA -0.361 3.791 4.170 -0.030 0.000 0.243 187 I C 2.120 178.026 176.117 -0.351 0.000 1.080 187 I CA 2.013 63.047 61.300 -0.442 0.000 1.339 187 I CB -0.843 36.996 38.000 -0.269 0.000 1.039 187 I HN -0.060 nan 8.210 nan 0.000 0.409 188 D N 0.783 121.086 120.400 -0.162 0.000 2.106 188 D HA -0.190 4.432 4.640 -0.030 0.000 0.191 188 D C 2.328 178.544 176.300 -0.139 0.000 0.997 188 D CA 1.370 55.298 54.000 -0.120 0.000 0.834 188 D CB -0.213 40.573 40.800 -0.022 0.000 0.956 188 D HN 0.232 nan 8.370 nan 0.000 0.448 189 R N -0.131 120.310 120.500 -0.098 0.000 2.094 189 R HA -0.125 4.198 4.340 -0.030 0.000 0.239 189 R C 2.526 178.780 176.300 -0.076 0.000 1.137 189 R CA 1.015 57.102 56.100 -0.021 0.000 0.943 189 R CB -0.537 29.818 30.300 0.091 0.000 0.850 189 R HN 0.261 nan 8.270 nan 0.000 0.433 190 L N 0.660 121.743 121.223 -0.234 0.000 2.201 190 L HA -0.126 4.196 4.340 -0.030 0.000 0.212 190 L C 2.151 178.673 176.870 -0.581 0.000 1.105 190 L CA 1.185 55.836 54.840 -0.316 0.000 0.775 190 L CB -0.289 41.544 42.059 -0.378 0.000 0.913 190 L HN 0.118 nan 8.230 nan 0.000 0.440 191 K N -0.011 119.959 120.400 -0.716 0.000 2.365 191 K HA -0.118 4.184 4.320 -0.030 0.000 0.199 191 K C 1.891 178.302 176.600 -0.314 0.000 1.045 191 K CA 0.716 56.566 56.287 -0.728 0.000 0.962 191 K CB -0.002 32.182 32.500 -0.528 0.000 0.759 191 K HN 0.467 nan 8.250 nan 0.000 0.469 192 Q N 0.553 120.223 119.800 -0.217 0.000 2.436 192 Q HA 0.018 4.340 4.340 -0.030 0.000 0.209 192 Q C 0.144 176.068 176.000 -0.127 0.000 0.965 192 Q CA 0.276 56.005 55.803 -0.122 0.000 0.910 192 Q CB -0.071 28.628 28.738 -0.066 0.000 0.980 192 Q HN 0.288 nan 8.270 nan 0.000 0.491 193 L N 2.218 123.320 121.223 -0.201 0.000 2.513 193 L HA -0.003 4.319 4.340 -0.030 0.000 0.272 193 L C -1.507 175.170 176.870 -0.321 0.000 1.187 193 L CA -1.165 53.466 54.840 -0.349 0.000 0.895 193 L CB 0.061 41.736 42.059 -0.640 0.000 1.147 193 L HN -0.102 nan 8.230 nan 0.000 0.483 194 P HA -0.230 nan 4.420 nan 0.000 0.216 194 P C 0.786 178.079 177.300 -0.011 0.000 1.154 194 P CA 1.659 64.729 63.100 -0.050 0.000 0.865 194 P CB -0.016 31.720 31.700 0.059 0.000 0.789 195 Y N -4.543 115.774 120.300 0.029 0.000 2.461 195 Y HA 0.221 4.754 4.550 -0.027 0.000 0.277 195 Y C 1.992 177.895 175.900 0.004 0.000 1.182 195 Y CA -0.859 57.238 58.100 -0.005 0.000 1.276 195 Y CB -1.549 36.884 38.460 -0.044 0.000 1.087 195 Y HN -0.059 nan 8.280 nan 0.000 0.519 196 Y N 2.106 122.237 120.300 -0.281 0.000 2.181 196 Y HA -0.210 4.324 4.550 -0.026 0.000 0.288 196 Y C 2.418 178.291 175.900 -0.044 0.000 1.146 196 Y CA 2.174 60.174 58.100 -0.166 0.000 1.164 196 Y CB -0.024 38.308 38.460 -0.214 0.000 0.982 196 Y HN 0.325 nan 8.280 nan 0.000 0.515 197 E N 0.563 120.778 120.200 0.026 0.000 2.051 197 E HA -0.206 4.126 4.350 -0.030 0.000 0.192 197 E C 1.914 178.463 176.600 -0.085 0.000 0.991 197 E CA 2.150 58.533 56.400 -0.029 0.000 0.799 197 E CB -0.307 29.421 29.700 0.047 0.000 0.748 197 E HN 0.644 nan 8.360 nan 0.000 0.449 198 E N -0.167 120.009 120.200 -0.039 0.000 2.047 198 E HA -0.130 4.202 4.350 -0.030 0.000 0.191 198 E C 2.008 178.598 176.600 -0.015 0.000 0.987 198 E CA 1.073 57.451 56.400 -0.037 0.000 0.799 198 E CB -0.210 29.474 29.700 -0.026 0.000 0.752 198 E HN 0.399 nan 8.360 nan 0.000 0.449 199 A N 0.452 123.263 122.820 -0.015 0.000 2.072 199 A HA -0.063 4.239 4.320 -0.030 0.000 0.216 199 A C 1.696 179.284 177.584 0.006 0.000 1.156 199 A CA 1.527 53.574 52.037 0.016 0.000 0.701 199 A CB -0.093 18.893 19.000 -0.023 0.000 0.816 199 A HN 0.199 nan 8.150 nan 0.000 0.458 200 N N -2.889 115.687 118.700 -0.207 0.000 2.357 200 N HA 0.073 4.795 4.740 -0.030 0.000 0.260 200 N C 1.646 176.910 175.510 -0.409 0.000 1.035 200 N CA 0.923 53.758 53.050 -0.358 0.000 0.839 200 N CB -0.531 37.682 38.487 -0.457 0.000 1.723 200 N HN 0.089 nan 8.380 nan 0.000 0.617 201 G N -0.357 108.060 108.800 -0.638 0.000 2.432 201 G HA2 -0.079 3.863 3.960 -0.030 0.000 0.219 201 G HA3 -0.079 3.863 3.960 -0.030 0.000 0.219 201 G C 1.297 176.143 174.900 -0.090 0.000 1.135 201 G CA 1.039 45.937 45.100 -0.337 0.000 0.767 201 G HN 0.413 nan 8.290 nan 0.000 0.550 202 G N 0.729 109.494 108.800 -0.059 0.000 2.394 202 G HA2 0.115 4.057 3.960 -0.030 0.000 0.214 202 G HA3 0.115 4.057 3.960 -0.030 0.000 0.214 202 G C 1.769 176.664 174.900 -0.008 0.000 1.176 202 G CA 1.264 46.371 45.100 0.012 0.000 0.786 202 G HN 0.526 nan 8.290 nan 0.000 0.533 203 G N 0.929 109.675 108.800 -0.090 0.000 2.421 203 G HA2 0.053 3.995 3.960 -0.030 0.000 0.216 203 G HA3 0.053 3.995 3.960 -0.030 0.000 0.216 203 G C 1.796 176.610 174.900 -0.144 0.000 1.171 203 G CA 1.430 46.376 45.100 -0.258 0.000 0.775 203 G HN 0.588 nan 8.290 nan 0.000 0.543 204 G N 0.519 109.250 108.800 -0.115 0.000 2.586 204 G HA2 -0.273 3.669 3.960 -0.030 0.000 0.218 204 G HA3 -0.273 3.669 3.960 -0.030 0.000 0.218 204 G C 1.851 176.773 174.900 0.036 0.000 1.216 204 G CA 1.992 47.088 45.100 -0.006 0.000 0.786 204 G HN 0.378 nan 8.290 nan 0.000 0.583 205 T N 1.110 115.681 114.554 0.028 0.000 2.607 205 T HA -0.134 4.198 4.350 -0.030 0.000 0.267 205 T C 2.064 176.785 174.700 0.035 0.000 1.049 205 T CA 1.722 63.848 62.100 0.043 0.000 1.162 205 T CB -0.457 68.435 68.868 0.041 0.000 0.863 205 T HN 0.216 nan 8.240 nan 0.000 0.424 206 D N 0.717 121.127 120.400 0.016 0.000 2.178 206 D HA -0.036 4.586 4.640 -0.030 0.000 0.201 206 D C 1.945 178.264 176.300 0.031 0.000 0.980 206 D CA 0.407 54.416 54.000 0.015 0.000 0.842 206 D CB -0.446 40.350 40.800 -0.006 0.000 0.948 206 D HN 0.191 nan 8.370 nan 0.000 0.472 207 L N 0.532 121.769 121.223 0.023 0.000 2.093 207 L HA 0.063 4.385 4.340 -0.030 0.000 0.208 207 L C 2.119 178.988 176.870 -0.001 0.000 1.085 207 L CA 1.838 56.706 54.840 0.047 0.000 0.755 207 L CB -0.839 41.260 42.059 0.066 0.000 0.904 207 L HN 0.041 nan 8.230 nan 0.000 0.435 208 G N -0.426 108.389 108.800 0.025 0.000 2.459 208 G HA2 -0.308 3.634 3.960 -0.030 0.000 0.217 208 G HA3 -0.308 3.634 3.960 -0.030 0.000 0.217 208 G C 1.662 176.537 174.900 -0.042 0.000 1.183 208 G CA 1.003 46.102 45.100 -0.001 0.000 0.776 208 G HN 0.414 nan 8.290 nan 0.000 0.552 209 K N -0.553 119.853 120.400 0.011 0.000 2.103 209 K HA -0.024 4.278 4.320 -0.030 0.000 0.207 209 K C 2.115 178.719 176.600 0.007 0.000 1.048 209 K CA 1.114 57.408 56.287 0.012 0.000 0.930 209 K CB -0.332 32.191 32.500 0.039 0.000 0.716 209 K HN 0.374 nan 8.250 nan 0.000 0.444 210 F N 0.840 120.712 119.950 -0.129 0.000 2.075 210 F HA -0.246 4.262 4.527 -0.031 0.000 0.297 210 F C 1.982 177.654 175.800 -0.213 0.000 1.113 210 F CA 1.041 58.949 58.000 -0.154 0.000 1.218 210 F CB -0.091 38.819 39.000 -0.150 0.000 0.984 210 F HN -0.260 nan 8.300 nan 0.000 0.472 211 V N 1.012 120.693 119.914 -0.389 0.000 2.324 211 V HA -0.345 3.757 4.120 -0.030 0.000 0.250 211 V C 2.367 178.219 176.094 -0.403 0.000 1.060 211 V CA 2.035 64.001 62.300 -0.557 0.000 1.042 211 V CB -0.679 30.628 31.823 -0.859 0.000 0.650 211 V HN 0.396 nan 8.190 nan 0.000 0.450 212 L N -0.409 120.652 121.223 -0.270 0.000 2.056 212 L HA -0.131 4.191 4.340 -0.030 0.000 0.207 212 L C 2.727 179.489 176.870 -0.181 0.000 1.078 212 L CA 1.503 56.237 54.840 -0.177 0.000 0.749 212 L CB -0.781 41.220 42.059 -0.096 0.000 0.901 212 L HN 0.369 nan 8.230 nan 0.000 0.433 213 A N -0.381 122.320 122.820 -0.197 0.000 1.877 213 A HA -0.215 4.088 4.320 -0.030 0.000 0.216 213 A C 2.297 179.712 177.584 -0.281 0.000 1.186 213 A CA 1.511 53.436 52.037 -0.186 0.000 0.620 213 A CB -0.392 18.535 19.000 -0.122 0.000 0.822 213 A HN 0.119 nan 8.150 nan 0.000 0.443 214 K N 0.037 120.137 120.400 -0.500 0.000 2.211 214 K HA -0.128 4.174 4.320 -0.030 0.000 0.204 214 K C 1.905 178.311 176.600 -0.323 0.000 1.047 214 K CA 1.718 57.680 56.287 -0.541 0.000 0.935 214 K CB -0.201 31.778 32.500 -0.868 0.000 0.728 214 K HN 0.671 nan 8.250 nan 0.000 0.452 215 K N 0.549 120.792 120.400 -0.263 0.000 2.202 215 K HA -0.076 4.226 4.320 -0.030 0.000 0.201 215 K C 1.836 178.364 176.600 -0.120 0.000 1.051 215 K CA 0.789 56.971 56.287 -0.174 0.000 0.977 215 K CB 0.110 32.511 32.500 -0.163 0.000 0.792 215 K HN 0.092 nan 8.250 nan 0.000 0.469 216 E N 1.291 121.422 120.200 -0.115 0.000 2.118 216 E HA -0.253 4.079 4.350 -0.030 0.000 0.195 216 E C 1.792 178.347 176.600 -0.075 0.000 0.992 216 E CA 1.505 57.858 56.400 -0.080 0.000 0.804 216 E CB 0.027 29.686 29.700 -0.068 0.000 0.741 216 E HN 0.387 nan 8.360 nan 0.000 0.458 217 E N -0.384 119.757 120.200 -0.100 0.000 2.208 217 E HA -0.147 4.185 4.350 -0.030 0.000 0.193 217 E C 1.337 177.893 176.600 -0.073 0.000 0.988 217 E CA 0.858 57.205 56.400 -0.087 0.000 0.828 217 E CB 0.098 29.729 29.700 -0.116 0.000 0.763 217 E HN 0.266 nan 8.360 nan 0.000 0.478 218 N N 0.075 118.725 118.700 -0.083 0.000 2.463 218 N HA -0.006 4.716 4.740 -0.030 0.000 0.181 218 N C 1.153 176.639 175.510 -0.040 0.000 1.078 218 N CA 0.777 53.792 53.050 -0.059 0.000 0.902 218 N CB 0.216 38.663 38.487 -0.067 0.000 0.970 218 N HN 0.154 nan 8.380 nan 0.000 0.451 219 A N 0.841 123.635 122.820 -0.042 0.000 2.119 219 A HA -0.030 4.272 4.320 -0.030 0.000 0.216 219 A C 1.939 179.509 177.584 -0.023 0.000 1.152 219 A CA 0.821 52.840 52.037 -0.030 0.000 0.708 219 A CB 0.104 19.085 19.000 -0.031 0.000 0.805 219 A HN 0.151 nan 8.150 nan 0.000 0.460 220 K N -0.184 120.201 120.400 -0.024 0.000 2.118 220 K HA 0.441 4.743 4.320 -0.030 0.000 0.214 220 K C 1.078 177.670 176.600 -0.014 0.000 1.023 220 K CA 0.821 57.097 56.287 -0.019 0.000 0.948 220 K CB -0.326 32.161 32.500 -0.021 0.000 0.851 220 K HN 0.290 nan 8.250 nan 0.000 0.455 221 A N 0.000 122.812 122.820 -0.014 0.000 2.254 221 A HA 0.000 4.302 4.320 -0.030 0.000 0.244 221 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 221 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 221 A HN 0.000 nan 8.150 nan 0.000 0.486