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 1wmm_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTYWICITNR ENWEVIKRHN VWGVPKKHKN TLSRVKPGDK LVIYVRQEKD DATA SEQUENCE KEGNLLEPKI VGIYEVTSEP YVDFSRIFKP XXGGKETYPY RVKIKPIKIG DATA SEQUENCE EINFKPLIND LKFIKNKKRW SMHFFGKAMR ELPEEDYKLI EKLLL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.052 176.300 -0.413 0.000 1.140 1 M CA 0.000 55.147 55.300 -0.255 0.000 0.988 1 M CB 0.000 32.419 32.600 -0.301 0.000 1.302 2 T N 0.805 115.110 114.554 -0.415 0.000 2.863 2 T HA 0.721 5.068 4.350 -0.005 0.000 0.285 2 T C -1.720 172.534 174.700 -0.743 0.000 1.009 2 T CA -0.351 61.406 62.100 -0.572 0.000 0.989 2 T CB 0.981 69.592 68.868 -0.428 0.000 1.004 2 T HN 0.459 nan 8.240 nan 0.000 0.455 3 Y N 0.574 120.528 120.300 -0.577 0.000 2.361 3 Y HA 0.638 5.186 4.550 -0.004 0.000 0.332 3 Y C -0.511 175.003 175.900 -0.642 0.000 1.101 3 Y CA -0.915 56.888 58.100 -0.495 0.000 1.137 3 Y CB 1.172 39.368 38.460 -0.440 0.000 1.207 3 Y HN 0.636 nan 8.280 nan 0.000 0.463 4 W N 3.240 124.519 121.300 -0.035 0.000 3.031 4 W HA 0.675 5.332 4.660 -0.005 0.000 0.337 4 W C -1.281 175.138 176.519 -0.167 0.000 1.187 4 W CA -0.853 56.410 57.345 -0.137 0.000 1.166 4 W CB 1.552 30.905 29.460 -0.178 0.000 1.437 4 W HN 0.280 nan 8.180 nan 0.000 0.551 5 I N 2.372 122.944 120.570 0.003 0.000 2.418 5 I HA 0.564 4.731 4.170 -0.005 0.000 0.287 5 I C -1.138 174.853 176.117 -0.210 0.000 1.008 5 I CA -0.425 60.797 61.300 -0.131 0.000 1.104 5 I CB 0.428 38.272 38.000 -0.259 0.000 1.264 5 I HN 0.438 nan 8.210 nan 0.000 0.438 6 C N 7.511 126.609 119.300 -0.336 0.000 2.319 6 C HA 0.556 5.012 4.460 -0.005 0.000 0.335 6 C C -0.065 174.808 174.990 -0.194 0.000 1.274 6 C CA -0.616 58.059 59.018 -0.572 0.000 1.806 6 C CB 0.506 27.246 27.740 -1.667 0.000 2.329 6 C HN 0.522 nan 8.230 nan 0.000 0.524 7 I N 3.269 123.875 120.570 0.061 0.000 2.307 7 I HA 0.514 4.681 4.170 -0.005 0.000 0.289 7 I C 0.669 176.974 176.117 0.314 0.000 1.021 7 I CA 0.795 62.245 61.300 0.249 0.000 1.224 7 I CB 0.985 39.121 38.000 0.227 0.000 1.376 7 I HN 0.798 nan 8.210 nan 0.000 0.470 8 T N 4.559 119.277 114.554 0.272 0.000 2.591 8 T HA 0.615 4.962 4.350 -0.005 0.000 0.274 8 T C -1.027 173.755 174.700 0.137 0.000 0.945 8 T CA -0.640 61.581 62.100 0.203 0.000 1.087 8 T CB 1.151 70.178 68.868 0.264 0.000 1.416 8 T HN 0.652 nan 8.240 nan 0.000 0.514 9 N N -0.116 118.655 118.700 0.118 0.000 2.577 9 N HA 0.425 5.162 4.740 -0.005 0.000 0.285 9 N C 0.632 176.231 175.510 0.149 0.000 1.309 9 N CA -0.824 52.283 53.050 0.095 0.000 0.798 9 N CB 1.000 39.539 38.487 0.086 0.000 1.463 9 N HN 0.610 nan 8.380 nan 0.000 0.518 10 R N 0.004 120.584 120.500 0.135 0.000 2.091 10 R HA -0.135 4.202 4.340 -0.005 0.000 0.238 10 R C 1.714 178.145 176.300 0.219 0.000 1.136 10 R CA 1.850 58.076 56.100 0.209 0.000 0.959 10 R CB -0.193 30.195 30.300 0.146 0.000 0.856 10 R HN 0.774 nan 8.270 nan 0.000 0.437 11 E N 0.607 120.898 120.200 0.152 0.000 2.077 11 E HA -0.181 4.165 4.350 -0.005 0.000 0.193 11 E C 1.482 178.175 176.600 0.156 0.000 0.989 11 E CA 1.185 57.662 56.400 0.129 0.000 0.800 11 E CB 0.107 29.869 29.700 0.103 0.000 0.746 11 E HN 0.254 nan 8.360 nan 0.000 0.452 12 N N 0.424 119.236 118.700 0.187 0.000 2.270 12 N HA -0.156 4.581 4.740 -0.005 0.000 0.181 12 N C 1.361 177.062 175.510 0.319 0.000 1.016 12 N CA 1.004 54.197 53.050 0.237 0.000 0.870 12 N CB -0.569 37.993 38.487 0.126 0.000 0.979 12 N HN 0.461 nan 8.380 nan 0.000 0.431 13 W N 2.209 123.572 121.300 0.104 0.000 2.342 13 W HA -0.242 4.415 4.660 -0.006 0.000 0.297 13 W C 1.632 178.206 176.519 0.091 0.000 1.213 13 W CA 1.218 58.621 57.345 0.097 0.000 1.251 13 W CB 0.144 29.647 29.460 0.070 0.000 1.136 13 W HN 0.045 nan 8.180 nan 0.000 0.526 14 E N 0.687 120.854 120.200 -0.055 0.000 2.077 14 E HA -0.186 4.161 4.350 -0.005 0.000 0.193 14 E C 2.019 178.526 176.600 -0.154 0.000 0.989 14 E CA 2.078 58.336 56.400 -0.237 0.000 0.800 14 E CB -0.643 29.000 29.700 -0.094 0.000 0.746 14 E HN 0.145 nan 8.360 nan 0.000 0.452 15 V N 0.556 120.467 119.914 -0.005 0.000 2.358 15 V HA -0.217 3.900 4.120 -0.005 0.000 0.246 15 V C 2.373 178.499 176.094 0.054 0.000 1.047 15 V CA 1.676 63.998 62.300 0.035 0.000 1.035 15 V CB -0.428 31.379 31.823 -0.026 0.000 0.658 15 V HN 0.296 nan 8.190 nan 0.000 0.452 16 I N -0.039 120.607 120.570 0.127 0.000 2.163 16 I HA -0.314 3.853 4.170 -0.005 0.000 0.243 16 I C 2.584 178.687 176.117 -0.024 0.000 1.085 16 I CA 1.977 63.373 61.300 0.161 0.000 1.347 16 I CB -0.354 37.845 38.000 0.332 0.000 1.044 16 I HN 0.264 nan 8.210 nan 0.000 0.408 17 K N 0.825 121.081 120.400 -0.241 0.000 2.097 17 K HA -0.132 4.185 4.320 -0.005 0.000 0.205 17 K C 2.269 178.775 176.600 -0.158 0.000 1.050 17 K CA 1.220 57.325 56.287 -0.303 0.000 0.938 17 K CB 0.060 32.118 32.500 -0.736 0.000 0.718 17 K HN 0.205 nan 8.250 nan 0.000 0.442 18 R N -1.134 119.246 120.500 -0.199 0.000 2.119 18 R HA -0.003 4.333 4.340 -0.005 0.000 0.222 18 R C 1.638 177.720 176.300 -0.364 0.000 1.088 18 R CA 0.902 56.831 56.100 -0.284 0.000 0.984 18 R CB 0.007 30.076 30.300 -0.384 0.000 0.884 18 R HN 0.356 nan 8.270 nan 0.000 0.447 19 H N -0.345 118.680 119.070 -0.074 0.000 2.622 19 H HA 0.168 4.721 4.556 -0.005 0.000 0.269 19 H C 0.026 175.362 175.328 0.014 0.000 0.977 19 H CA -0.127 55.888 56.048 -0.054 0.000 1.179 19 H CB 0.458 30.141 29.762 -0.131 0.000 1.458 19 H HN 0.068 nan 8.280 nan 0.000 0.531 20 N N 1.017 119.797 118.700 0.134 0.000 2.714 20 N HA -0.156 4.581 4.740 -0.005 0.000 0.253 20 N C -1.100 174.527 175.510 0.194 0.000 1.024 20 N CA 0.455 53.612 53.050 0.179 0.000 0.726 20 N CB -1.247 37.350 38.487 0.183 0.000 0.908 20 N HN 0.070 nan 8.380 nan 0.000 0.542 21 V N 0.496 120.530 119.914 0.200 0.000 2.760 21 V HA 0.497 4.614 4.120 -0.005 0.000 0.309 21 V C -0.434 175.854 176.094 0.323 0.000 1.077 21 V CA -0.990 61.454 62.300 0.241 0.000 0.910 21 V CB 2.892 34.833 31.823 0.197 0.000 1.008 21 V HN 0.343 nan 8.190 nan 0.000 0.424 22 W N 4.657 126.011 121.300 0.090 0.000 2.471 22 W HA 0.769 5.426 4.660 -0.004 0.000 0.318 22 W C -0.360 176.134 176.519 -0.042 0.000 1.034 22 W CA -0.478 56.872 57.345 0.008 0.000 1.224 22 W CB 1.925 31.349 29.460 -0.060 0.000 1.335 22 W HN 0.762 nan 8.180 nan 0.000 0.452 23 G N 3.265 111.386 108.800 -1.133 0.000 2.569 23 G HA2 0.717 4.674 3.960 -0.005 0.000 0.300 23 G HA3 0.717 4.674 3.960 -0.005 0.000 0.300 23 G C -1.413 172.796 174.900 -1.152 0.000 1.269 23 G CA -0.626 43.900 45.100 -0.958 0.000 0.959 23 G HN 0.851 nan 8.290 nan 0.000 0.478 24 V N -2.218 117.400 119.914 -0.492 0.000 3.159 24 V HA 0.858 4.975 4.120 -0.005 0.000 0.308 24 V C -3.003 173.097 176.094 0.009 0.000 1.190 24 V CA -2.561 59.635 62.300 -0.175 0.000 1.037 24 V CB 2.027 33.777 31.823 -0.121 0.000 1.060 24 V HN 0.587 nan 8.190 nan 0.000 0.437 25 P HA 0.314 nan 4.420 nan 0.000 0.274 25 P C 0.457 177.711 177.300 -0.076 0.000 1.256 25 P CA -0.391 62.648 63.100 -0.102 0.000 0.795 25 P CB 0.678 32.270 31.700 -0.179 0.000 1.038 26 K N 1.827 122.188 120.400 -0.065 0.000 2.103 26 K HA -0.221 4.095 4.320 -0.005 0.000 0.207 26 K C 1.662 178.043 176.600 -0.366 0.000 1.048 26 K CA 1.854 57.970 56.287 -0.284 0.000 0.930 26 K CB -0.220 32.256 32.500 -0.040 0.000 0.716 26 K HN 0.359 nan 8.250 nan 0.000 0.444 27 K N -0.689 119.515 120.400 -0.326 0.000 2.160 27 K HA -0.187 4.129 4.320 -0.005 0.000 0.206 27 K C 0.905 177.236 176.600 -0.448 0.000 1.047 27 K CA 1.541 57.582 56.287 -0.410 0.000 0.930 27 K CB -0.362 31.819 32.500 -0.531 0.000 0.720 27 K HN 0.346 nan 8.250 nan 0.000 0.450 28 H N 1.358 120.334 119.070 -0.156 0.000 2.519 28 H HA 0.126 4.680 4.556 -0.005 0.000 0.289 28 H C 1.348 176.560 175.328 -0.194 0.000 1.040 28 H CA 0.483 56.455 56.048 -0.127 0.000 1.165 28 H CB 0.442 30.163 29.762 -0.069 0.000 1.462 28 H HN 0.470 nan 8.280 nan 0.000 0.555 29 K N 0.652 120.885 120.400 -0.278 0.000 2.147 29 K HA -0.168 4.149 4.320 -0.005 0.000 0.205 29 K C 1.634 178.116 176.600 -0.196 0.000 1.049 29 K CA 1.628 57.673 56.287 -0.402 0.000 0.936 29 K CB 0.155 32.151 32.500 -0.841 0.000 0.722 29 K HN -0.003 nan 8.250 nan 0.000 0.446 30 N N 0.519 119.143 118.700 -0.127 0.000 2.188 30 N HA -0.107 4.630 4.740 -0.005 0.000 0.184 30 N C 1.259 176.762 175.510 -0.011 0.000 1.018 30 N CA 1.951 54.968 53.050 -0.055 0.000 0.858 30 N CB -0.179 38.290 38.487 -0.029 0.000 0.989 30 N HN 0.285 nan 8.380 nan 0.000 0.426 31 T N 0.384 114.943 114.554 0.008 0.000 2.777 31 T HA -0.100 4.247 4.350 -0.005 0.000 0.266 31 T C 1.708 176.353 174.700 -0.092 0.000 1.040 31 T CA 0.868 62.984 62.100 0.027 0.000 1.141 31 T CB -0.336 68.565 68.868 0.055 0.000 0.868 31 T HN 0.163 nan 8.240 nan 0.000 0.444 32 L N 2.096 123.253 121.223 -0.110 0.000 2.141 32 L HA -0.019 4.318 4.340 -0.005 0.000 0.209 32 L C 2.486 179.298 176.870 -0.097 0.000 1.094 32 L CA 1.581 56.332 54.840 -0.148 0.000 0.763 32 L CB -0.750 41.255 42.059 -0.090 0.000 0.908 32 L HN 0.319 nan 8.230 nan 0.000 0.437 33 S N -1.278 114.392 115.700 -0.049 0.000 2.469 33 S HA -0.149 4.318 4.470 -0.005 0.000 0.238 33 S C 1.974 176.586 174.600 0.020 0.000 0.998 33 S CA 0.636 58.831 58.200 -0.008 0.000 0.957 33 S CB -0.562 62.636 63.200 -0.003 0.000 0.764 33 S HN 0.545 nan 8.310 nan 0.000 0.514 34 R N 0.506 121.026 120.500 0.034 0.000 2.276 34 R HA 0.246 4.583 4.340 -0.005 0.000 0.196 34 R C -0.141 176.253 176.300 0.156 0.000 0.961 34 R CA 0.076 56.252 56.100 0.126 0.000 1.024 34 R CB -0.017 30.436 30.300 0.256 0.000 0.940 34 R HN 0.310 nan 8.270 nan 0.000 0.480 35 V N 2.937 122.848 119.914 -0.004 0.000 2.637 35 V HA 0.040 4.157 4.120 -0.005 0.000 0.296 35 V C 0.302 176.422 176.094 0.045 0.000 1.046 35 V CA 0.398 62.675 62.300 -0.038 0.000 1.066 35 V CB 0.934 32.592 31.823 -0.274 0.000 0.968 35 V HN 0.080 nan 8.190 nan 0.000 0.483 36 K N 4.393 124.846 120.400 0.089 0.000 2.443 36 K HA 0.520 4.837 4.320 -0.005 0.000 0.251 36 K C -2.917 173.720 176.600 0.063 0.000 0.972 36 K CA -2.435 53.894 56.287 0.069 0.000 0.833 36 K CB 1.735 34.273 32.500 0.063 0.000 1.317 36 K HN 0.205 nan 8.250 nan 0.000 0.441 37 P HA 0.001 nan 4.420 nan 0.000 0.264 37 P C 0.708 178.031 177.300 0.039 0.000 1.183 37 P CA 1.280 64.412 63.100 0.053 0.000 0.763 37 P CB 0.347 32.075 31.700 0.047 0.000 0.807 38 G N 2.047 110.873 108.800 0.042 0.000 2.258 38 G HA2 -0.196 3.761 3.960 -0.005 0.000 0.233 38 G HA3 -0.196 3.761 3.960 -0.005 0.000 0.233 38 G C 0.097 174.996 174.900 -0.001 0.000 1.006 38 G CA -0.275 44.837 45.100 0.020 0.000 0.620 38 G HN 0.497 nan 8.290 nan 0.000 0.511 39 D N 1.334 121.747 120.400 0.021 0.000 2.419 39 D HA 0.506 5.143 4.640 -0.005 0.000 0.236 39 D C 0.681 177.014 176.300 0.056 0.000 1.165 39 D CA 0.494 54.509 54.000 0.025 0.000 0.882 39 D CB 0.712 41.637 40.800 0.207 0.000 1.201 39 D HN 0.218 nan 8.370 nan 0.000 0.443 40 K N 0.691 121.101 120.400 0.017 0.000 2.138 40 K HA 0.561 4.878 4.320 -0.005 0.000 0.263 40 K C -0.675 176.052 176.600 0.212 0.000 0.965 40 K CA -0.472 55.874 56.287 0.099 0.000 0.868 40 K CB 1.133 33.618 32.500 -0.025 0.000 1.083 40 K HN 0.247 nan 8.250 nan 0.000 0.443 41 L N 2.449 123.803 121.223 0.218 0.000 2.356 41 L HA 0.507 4.844 4.340 -0.005 0.000 0.277 41 L C -0.890 176.084 176.870 0.174 0.000 0.996 41 L CA -1.331 53.593 54.840 0.141 0.000 0.822 41 L CB 1.921 43.960 42.059 -0.032 0.000 1.256 41 L HN 0.201 nan 8.230 nan 0.000 0.413 42 V N 4.617 124.604 119.914 0.123 0.000 2.383 42 V HA 0.329 4.446 4.120 -0.005 0.000 0.275 42 V C 0.272 176.347 176.094 -0.031 0.000 1.036 42 V CA -0.487 61.875 62.300 0.102 0.000 0.889 42 V CB 1.642 33.540 31.823 0.125 0.000 0.985 42 V HN 0.403 nan 8.190 nan 0.000 0.459 43 I N 5.816 126.345 120.570 -0.069 0.000 2.325 43 I HA 0.292 4.459 4.170 -0.005 0.000 0.291 43 I C -0.421 175.600 176.117 -0.160 0.000 1.019 43 I CA -0.384 60.794 61.300 -0.202 0.000 1.302 43 I CB 0.414 38.188 38.000 -0.377 0.000 1.401 43 I HN 0.638 nan 8.210 nan 0.000 0.485 44 Y N 7.412 127.577 120.300 -0.224 0.000 2.364 44 Y HA 0.589 5.136 4.550 -0.006 0.000 0.340 44 Y C -0.515 175.301 175.900 -0.140 0.000 0.975 44 Y CA -1.168 56.832 58.100 -0.166 0.000 1.089 44 Y CB 1.711 40.118 38.460 -0.088 0.000 1.192 44 Y HN 0.337 nan 8.280 nan 0.000 0.454 45 V N 5.659 125.267 119.914 -0.510 0.000 2.417 45 V HA 0.640 4.757 4.120 -0.005 0.000 0.291 45 V C -0.201 175.559 176.094 -0.556 0.000 1.024 45 V CA -1.086 61.011 62.300 -0.337 0.000 0.861 45 V CB 1.002 32.676 31.823 -0.249 0.000 0.985 45 V HN 0.939 nan 8.190 nan 0.000 0.436 46 R N 2.868 123.259 120.500 -0.181 0.000 2.726 46 R HA 0.344 4.681 4.340 -0.005 0.000 0.272 46 R C 0.183 176.431 176.300 -0.087 0.000 1.097 46 R CA -0.584 55.470 56.100 -0.076 0.000 1.198 46 R CB 0.621 30.993 30.300 0.119 0.000 1.114 46 R HN 0.840 nan 8.270 nan 0.000 0.550 47 Q N 0.541 120.331 119.800 -0.015 0.000 2.311 47 Q HA 0.026 4.363 4.340 -0.005 0.000 0.272 47 Q C -0.894 175.115 176.000 0.015 0.000 1.012 47 Q CA 0.598 56.406 55.803 0.008 0.000 0.891 47 Q CB 0.672 29.444 28.738 0.057 0.000 1.201 47 Q HN 0.672 nan 8.270 nan 0.000 0.391 48 E N 2.508 122.716 120.200 0.013 0.000 2.415 48 E HA 0.506 4.852 4.350 -0.005 0.000 0.255 48 E C -1.466 175.148 176.600 0.024 0.000 0.936 48 E CA -1.059 55.355 56.400 0.022 0.000 0.876 48 E CB 1.536 31.251 29.700 0.026 0.000 1.696 48 E HN 0.542 nan 8.360 nan 0.000 0.435 49 K N 1.061 121.477 120.400 0.027 0.000 2.535 49 K HA 0.253 4.570 4.320 -0.005 0.000 0.251 49 K C -1.108 175.508 176.600 0.027 0.000 0.942 49 K CA -0.878 55.424 56.287 0.026 0.000 0.798 49 K CB 1.869 34.384 32.500 0.024 0.000 1.267 49 K HN 0.514 nan 8.250 nan 0.000 0.434 50 D N 2.641 123.057 120.400 0.026 0.000 2.312 50 D HA -0.039 4.598 4.640 -0.005 0.000 0.244 50 D C 0.314 176.629 176.300 0.025 0.000 1.328 50 D CA -0.161 53.855 54.000 0.027 0.000 0.965 50 D CB 0.795 41.611 40.800 0.026 0.000 1.140 50 D HN 0.602 nan 8.370 nan 0.000 0.523 51 K N -0.882 119.533 120.400 0.024 0.000 2.283 51 K HA -0.130 4.186 4.320 -0.005 0.000 0.202 51 K C 1.535 178.147 176.600 0.019 0.000 1.048 51 K CA 0.891 57.192 56.287 0.022 0.000 0.948 51 K CB -0.013 32.500 32.500 0.021 0.000 0.742 51 K HN 0.355 nan 8.250 nan 0.000 0.458 52 E N -0.518 119.693 120.200 0.019 0.000 2.489 52 E HA -0.004 4.342 4.350 -0.005 0.000 0.193 52 E C 0.866 177.476 176.600 0.017 0.000 1.057 52 E CA 0.580 56.990 56.400 0.017 0.000 0.866 52 E CB 0.400 30.110 29.700 0.016 0.000 0.916 52 E HN 0.402 nan 8.360 nan 0.000 0.500 53 G N 0.212 109.023 108.800 0.018 0.000 2.213 53 G HA2 -0.271 3.686 3.960 -0.005 0.000 0.236 53 G HA3 -0.271 3.686 3.960 -0.005 0.000 0.236 53 G C 0.041 174.952 174.900 0.019 0.000 0.991 53 G CA -0.012 45.099 45.100 0.018 0.000 0.629 53 G HN 0.236 nan 8.290 nan 0.000 0.517 54 N N 0.591 119.302 118.700 0.019 0.000 2.454 54 N HA 0.296 5.033 4.740 -0.005 0.000 0.254 54 N C 0.064 175.586 175.510 0.021 0.000 1.228 54 N CA -0.023 53.039 53.050 0.019 0.000 0.900 54 N CB 1.479 39.977 38.487 0.018 0.000 1.089 54 N HN 0.323 nan 8.380 nan 0.000 0.449 55 L N 2.663 123.899 121.223 0.022 0.000 2.319 55 L HA 0.230 4.567 4.340 -0.005 0.000 0.280 55 L C -0.466 176.417 176.870 0.022 0.000 1.099 55 L CA 0.053 54.907 54.840 0.024 0.000 0.828 55 L CB 0.258 42.333 42.059 0.027 0.000 1.150 55 L HN 0.367 nan 8.230 nan 0.000 0.442 56 L N 6.037 127.272 121.223 0.020 0.000 2.297 56 L HA 0.352 4.689 4.340 -0.005 0.000 0.277 56 L C 0.411 177.285 176.870 0.007 0.000 1.040 56 L CA -0.651 54.197 54.840 0.013 0.000 0.867 56 L CB 0.540 42.608 42.059 0.014 0.000 1.244 56 L HN 0.666 nan 8.230 nan 0.000 0.433 57 E N 4.416 124.622 120.200 0.011 0.000 2.438 57 E HA 0.173 4.520 4.350 -0.005 0.000 0.261 57 E C -2.360 174.224 176.600 -0.027 0.000 1.103 57 E CA -1.507 54.903 56.400 0.017 0.000 0.959 57 E CB 0.035 29.752 29.700 0.028 0.000 0.958 57 E HN 0.227 nan 8.360 nan 0.000 0.447 58 P HA 0.025 nan 4.420 nan 0.000 0.272 58 P C -1.026 176.160 177.300 -0.190 0.000 1.230 58 P CA 0.082 63.064 63.100 -0.197 0.000 0.788 58 P CB 0.580 32.218 31.700 -0.103 0.000 0.949 59 K N 0.338 120.502 120.400 -0.393 0.000 2.625 59 K HA 0.491 4.808 4.320 -0.005 0.000 0.284 59 K C -1.161 175.287 176.600 -0.252 0.000 0.984 59 K CA -0.972 55.201 56.287 -0.189 0.000 0.865 59 K CB 0.743 33.178 32.500 -0.108 0.000 1.468 59 K HN 0.191 nan 8.250 nan 0.000 0.407 60 I N 2.241 122.776 120.570 -0.059 0.000 2.365 60 I HA 0.107 4.273 4.170 -0.005 0.000 0.291 60 I C 0.930 176.957 176.117 -0.150 0.000 1.004 60 I CA -0.675 60.590 61.300 -0.057 0.000 1.311 60 I CB 1.745 39.792 38.000 0.079 0.000 1.401 60 I HN 0.624 nan 8.210 nan 0.000 0.491 61 V N 2.108 121.836 119.914 -0.310 0.000 3.477 61 V HA 0.682 4.798 4.120 -0.005 0.000 0.297 61 V C 0.467 176.415 176.094 -0.244 0.000 1.433 61 V CA 0.208 62.287 62.300 -0.369 0.000 1.052 61 V CB -0.163 31.160 31.823 -0.833 0.000 0.895 61 V HN 0.900 nan 8.190 nan 0.000 0.438 62 G N -0.192 108.516 108.800 -0.154 0.000 2.316 62 G HA2 0.546 4.503 3.960 -0.005 0.000 0.296 62 G HA3 0.546 4.503 3.960 -0.005 0.000 0.296 62 G C -1.977 173.009 174.900 0.143 0.000 1.399 62 G CA -0.633 44.517 45.100 0.083 0.000 0.833 62 G HN 0.176 nan 8.290 nan 0.000 0.565 63 I N 0.354 121.053 120.570 0.214 0.000 2.534 63 I HA 0.505 4.672 4.170 -0.005 0.000 0.288 63 I C -1.246 175.021 176.117 0.250 0.000 1.077 63 I CA -0.675 60.772 61.300 0.244 0.000 1.051 63 I CB 2.177 40.275 38.000 0.164 0.000 1.234 63 I HN 0.482 nan 8.210 nan 0.000 0.425 64 Y N 3.351 123.741 120.300 0.149 0.000 2.633 64 Y HA 0.510 5.057 4.550 -0.005 0.000 0.339 64 Y C -0.151 175.826 175.900 0.130 0.000 1.045 64 Y CA -0.865 57.322 58.100 0.144 0.000 1.098 64 Y CB 1.836 40.385 38.460 0.149 0.000 1.296 64 Y HN 0.424 nan 8.280 nan 0.000 0.494 65 E N 0.562 120.919 120.200 0.262 0.000 2.222 65 E HA 0.573 4.920 4.350 -0.005 0.000 0.267 65 E C -1.665 175.044 176.600 0.182 0.000 0.884 65 E CA -0.776 55.731 56.400 0.178 0.000 0.764 65 E CB 1.667 31.439 29.700 0.119 0.000 1.169 65 E HN 0.425 nan 8.360 nan 0.000 0.413 66 V N 3.528 123.525 119.914 0.138 0.000 2.555 66 V HA 0.063 4.180 4.120 -0.005 0.000 0.286 66 V C 1.227 177.388 176.094 0.111 0.000 1.044 66 V CA 0.715 63.090 62.300 0.126 0.000 1.026 66 V CB 1.051 32.927 31.823 0.089 0.000 0.981 66 V HN 0.966 nan 8.190 nan 0.000 0.480 67 T N -0.709 113.917 114.554 0.120 0.000 2.975 67 T HA 0.210 4.557 4.350 -0.005 0.000 0.257 67 T C 0.570 175.320 174.700 0.084 0.000 1.003 67 T CA 0.405 62.562 62.100 0.095 0.000 0.932 67 T CB 0.300 69.225 68.868 0.095 0.000 1.087 67 T HN 0.747 nan 8.240 nan 0.000 0.512 68 S N 0.129 115.893 115.700 0.107 0.000 2.667 68 S HA 0.659 5.126 4.470 -0.005 0.000 0.292 68 S C -0.964 173.709 174.600 0.120 0.000 1.126 68 S CA -0.870 57.392 58.200 0.102 0.000 0.881 68 S CB 2.115 65.384 63.200 0.114 0.000 1.132 68 S HN 0.127 nan 8.310 nan 0.000 0.492 69 E N 1.086 121.353 120.200 0.113 0.000 2.349 69 E HA 0.398 4.745 4.350 -0.005 0.000 0.262 69 E C -2.469 174.243 176.600 0.186 0.000 1.088 69 E CA -1.937 54.531 56.400 0.114 0.000 0.899 69 E CB 0.155 29.907 29.700 0.088 0.000 1.044 69 E HN 0.439 nan 8.360 nan 0.000 0.420 70 P HA 0.032 nan 4.420 nan 0.000 0.268 70 P C -1.024 176.394 177.300 0.196 0.000 1.205 70 P CA 0.567 63.737 63.100 0.117 0.000 0.771 70 P CB 0.138 31.867 31.700 0.048 0.000 0.858 71 Y N -0.576 119.732 120.300 0.014 0.000 2.744 71 Y HA 0.747 5.294 4.550 -0.005 0.000 0.330 71 Y C -1.631 174.221 175.900 -0.079 0.000 1.263 71 Y CA -1.461 56.633 58.100 -0.011 0.000 1.065 71 Y CB 0.568 39.019 38.460 -0.015 0.000 1.306 71 Y HN 0.031 nan 8.280 nan 0.000 0.459 72 V N 1.698 121.575 119.914 -0.062 0.000 2.555 72 V HA 0.572 4.689 4.120 -0.005 0.000 0.302 72 V C -1.299 174.700 176.094 -0.160 0.000 1.038 72 V CA -0.430 61.666 62.300 -0.340 0.000 0.887 72 V CB 1.500 33.160 31.823 -0.271 0.000 0.991 72 V HN 0.800 nan 8.190 nan 0.000 0.434 73 D N 2.365 122.528 120.400 -0.396 0.000 2.688 73 D HA 0.275 4.912 4.640 -0.005 0.000 0.210 73 D C -0.608 175.500 176.300 -0.319 0.000 1.333 73 D CA -0.410 53.507 54.000 -0.139 0.000 0.920 73 D CB 1.337 42.201 40.800 0.106 0.000 1.554 73 D HN 0.308 nan 8.370 nan 0.000 0.579 74 F N 1.395 121.301 119.950 -0.073 0.000 2.731 74 F HA 0.080 4.604 4.527 -0.005 0.000 0.304 74 F C 1.621 177.397 175.800 -0.039 0.000 1.133 74 F CA -0.285 57.673 58.000 -0.070 0.000 1.380 74 F CB 0.054 39.010 39.000 -0.074 0.000 1.079 74 F HN 0.190 nan 8.300 nan 0.000 0.550 75 S N 0.705 116.445 115.700 0.065 0.000 2.558 75 S HA 0.029 4.496 4.470 -0.005 0.000 0.287 75 S C 0.631 175.228 174.600 -0.006 0.000 1.321 75 S CA -0.541 57.669 58.200 0.015 0.000 1.048 75 S CB 0.516 63.692 63.200 -0.040 0.000 0.844 75 S HN 0.412 nan 8.310 nan 0.000 0.512 76 R N 2.042 122.532 120.500 -0.017 0.000 4.390 76 R HA 0.247 4.584 4.340 -0.005 0.000 0.229 76 R C 0.980 177.221 176.300 -0.098 0.000 1.674 76 R CA -0.029 56.064 56.100 -0.011 0.000 1.526 76 R CB -0.646 29.662 30.300 0.015 0.000 1.418 76 R HN 0.839 nan 8.270 nan 0.000 0.790 77 I N -3.085 117.335 120.570 -0.249 0.000 2.852 77 I HA 0.143 4.310 4.170 -0.005 0.000 0.264 77 I C 0.249 176.100 176.117 -0.443 0.000 1.179 77 I CA 0.389 61.394 61.300 -0.491 0.000 1.480 77 I CB 0.061 37.466 38.000 -0.991 0.000 1.111 77 I HN -0.065 nan 8.210 nan 0.000 0.441 78 F N 2.791 122.711 119.950 -0.051 0.000 2.378 78 F HA 0.454 4.978 4.527 -0.006 0.000 0.319 78 F C 0.453 176.281 175.800 0.046 0.000 1.155 78 F CA -0.626 57.370 58.000 -0.007 0.000 1.157 78 F CB 0.587 39.592 39.000 0.007 0.000 1.252 78 F HN -0.160 nan 8.300 nan 0.000 0.550 79 K N 1.841 122.407 120.400 0.278 0.000 2.413 79 K HA 0.491 4.808 4.320 -0.005 0.000 0.257 79 K C -2.820 173.899 176.600 0.197 0.000 0.946 79 K CA -1.849 54.548 56.287 0.183 0.000 0.823 79 K CB 1.505 34.079 32.500 0.123 0.000 1.109 79 K HN 0.228 nan 8.250 nan 0.000 0.427 84 G N 0.127 108.932 108.800 0.009 0.000 2.788 84 G HA2 0.606 4.563 3.960 -0.005 0.000 0.293 84 G HA3 0.606 4.563 3.960 -0.005 0.000 0.293 84 G C -0.241 174.660 174.900 0.001 0.000 1.305 84 G CA -0.666 44.432 45.100 -0.003 0.000 1.005 84 G HN 0.345 nan 8.290 nan 0.000 0.496 85 K N 0.439 120.831 120.400 -0.013 0.000 3.278 85 K HA 0.273 4.590 4.320 -0.005 0.000 0.200 85 K C -0.625 175.959 176.600 -0.027 0.000 1.107 85 K CA -0.588 55.698 56.287 -0.002 0.000 0.923 85 K CB 1.447 33.949 32.500 0.004 0.000 0.787 85 K HN 0.342 nan 8.250 nan 0.000 0.481 86 E N 1.975 122.124 120.200 -0.086 0.000 2.344 86 E HA 0.034 4.381 4.350 -0.005 0.000 0.270 86 E C 0.667 177.167 176.600 -0.167 0.000 1.021 86 E CA 0.275 56.532 56.400 -0.239 0.000 0.887 86 E CB 1.113 30.513 29.700 -0.499 0.000 0.997 86 E HN 0.388 nan 8.360 nan 0.000 0.429 87 T N 1.094 115.567 114.554 -0.136 0.000 3.010 87 T HA 0.072 4.419 4.350 -0.005 0.000 0.257 87 T C -0.121 174.644 174.700 0.108 0.000 1.020 87 T CA -0.110 62.029 62.100 0.064 0.000 0.938 87 T CB -0.467 68.462 68.868 0.101 0.000 1.049 87 T HN 0.539 nan 8.240 nan 0.000 0.522 88 Y N 1.508 121.712 120.300 -0.161 0.000 3.027 88 Y HA -0.125 4.422 4.550 -0.005 0.000 0.195 88 Y C -1.463 174.230 175.900 -0.346 0.000 1.381 88 Y CA -0.105 57.803 58.100 -0.321 0.000 1.015 88 Y CB -2.028 36.029 38.460 -0.672 0.000 1.329 88 Y HN 0.315 nan 8.280 nan 0.000 0.462 89 P HA -0.180 nan 4.420 nan 0.000 0.223 89 P C 0.029 176.787 177.300 -0.904 0.000 1.151 89 P CA 1.433 64.016 63.100 -0.862 0.000 0.787 89 P CB 0.145 30.858 31.700 -1.644 0.000 0.788 90 Y N 1.296 121.345 120.300 -0.419 0.000 2.452 90 Y HA 0.341 4.888 4.550 -0.005 0.000 0.348 90 Y C 1.318 176.953 175.900 -0.442 0.000 0.985 90 Y CA -0.110 57.757 58.100 -0.389 0.000 1.214 90 Y CB 0.449 38.747 38.460 -0.270 0.000 1.136 90 Y HN -0.142 nan 8.280 nan 0.000 0.523 91 R N 1.330 121.511 120.500 -0.532 0.000 2.855 91 R HA 0.871 5.208 4.340 -0.005 0.000 0.266 91 R C -1.450 174.596 176.300 -0.423 0.000 1.034 91 R CA -1.386 54.403 56.100 -0.519 0.000 0.944 91 R CB 2.238 32.203 30.300 -0.559 0.000 1.219 91 R HN 0.376 nan 8.270 nan 0.000 0.474 92 V N -1.582 118.306 119.914 -0.043 0.000 2.841 92 V HA 0.574 4.691 4.120 -0.005 0.000 0.310 92 V C -0.689 175.578 176.094 0.287 0.000 1.090 92 V CA -1.320 61.097 62.300 0.195 0.000 0.930 92 V CB 1.999 33.910 31.823 0.147 0.000 1.014 92 V HN 0.462 nan 8.190 nan 0.000 0.425 93 K N 3.695 124.291 120.400 0.328 0.000 2.202 93 K HA 0.666 4.983 4.320 -0.005 0.000 0.264 93 K C -0.224 176.506 176.600 0.216 0.000 1.010 93 K CA -0.053 56.384 56.287 0.250 0.000 0.940 93 K CB 1.570 34.173 32.500 0.172 0.000 0.983 93 K HN 0.987 nan 8.250 nan 0.000 0.475 94 I N -2.227 118.480 120.570 0.228 0.000 3.191 94 I HA 0.559 4.726 4.170 -0.005 0.000 0.313 94 I C -1.192 175.119 176.117 0.323 0.000 1.193 94 I CA -1.206 60.259 61.300 0.275 0.000 0.968 94 I CB 2.570 40.754 38.000 0.305 0.000 1.262 94 I HN 0.465 nan 8.210 nan 0.000 0.456 95 K N 1.704 122.320 120.400 0.359 0.000 2.464 95 K HA 0.659 4.976 4.320 -0.005 0.000 0.253 95 K C -3.183 173.441 176.600 0.040 0.000 0.933 95 K CA -1.674 54.753 56.287 0.232 0.000 0.801 95 K CB 2.361 34.928 32.500 0.111 0.000 1.271 95 K HN 0.340 nan 8.250 nan 0.000 0.430 96 P HA 0.121 nan 4.420 nan 0.000 0.275 96 P C -0.216 176.852 177.300 -0.387 0.000 1.228 96 P CA -0.333 62.177 63.100 -0.984 0.000 0.786 96 P CB 1.176 32.445 31.700 -0.719 0.000 0.927 97 I N 0.131 120.509 120.570 -0.320 0.000 3.812 97 I HA 0.202 4.369 4.170 -0.005 0.000 0.292 97 I C 0.674 176.748 176.117 -0.072 0.000 1.206 97 I CA 0.559 61.798 61.300 -0.102 0.000 1.370 97 I CB 0.274 38.276 38.000 0.003 0.000 1.328 97 I HN 0.286 nan 8.210 nan 0.000 0.453 98 K N 1.284 121.638 120.400 -0.077 0.000 2.550 98 K HA 0.564 4.881 4.320 -0.005 0.000 0.252 98 K C -1.742 174.876 176.600 0.031 0.000 0.943 98 K CA -0.183 56.094 56.287 -0.017 0.000 0.806 98 K CB 1.811 34.311 32.500 0.000 0.000 1.289 98 K HN -0.000 nan 8.250 nan 0.000 0.435 99 I N 3.231 123.842 120.570 0.068 0.000 2.410 99 I HA 0.755 4.922 4.170 -0.005 0.000 0.286 99 I C -0.128 176.065 176.117 0.126 0.000 1.009 99 I CA -0.624 60.776 61.300 0.167 0.000 1.111 99 I CB 2.061 40.184 38.000 0.204 0.000 1.262 99 I HN 0.746 nan 8.210 nan 0.000 0.443 100 G N 4.896 113.770 108.800 0.123 0.000 2.442 100 G HA2 0.438 4.395 3.960 -0.005 0.000 0.296 100 G HA3 0.438 4.395 3.960 -0.005 0.000 0.296 100 G C -1.872 173.057 174.900 0.047 0.000 1.564 100 G CA -0.732 44.415 45.100 0.078 0.000 0.828 100 G HN 0.621 nan 8.290 nan 0.000 0.571 101 E N -0.221 120.000 120.200 0.035 0.000 2.212 101 E HA 0.761 5.108 4.350 -0.005 0.000 0.268 101 E C -0.315 176.283 176.600 -0.003 0.000 0.902 101 E CA -1.084 55.317 56.400 0.001 0.000 0.779 101 E CB 2.620 32.322 29.700 0.003 0.000 1.172 101 E HN 0.908 nan 8.360 nan 0.000 0.409 102 I N -0.452 120.112 120.570 -0.010 0.000 2.686 102 I HA 0.498 4.665 4.170 -0.005 0.000 0.295 102 I C -0.966 175.154 176.117 0.004 0.000 1.114 102 I CA -1.238 60.058 61.300 -0.006 0.000 1.038 102 I CB 2.062 40.056 38.000 -0.009 0.000 1.238 102 I HN 0.329 nan 8.210 nan 0.000 0.420 103 N N 3.346 122.042 118.700 -0.005 0.000 2.454 103 N HA 0.054 4.791 4.740 -0.005 0.000 0.254 103 N C 0.055 175.585 175.510 0.033 0.000 1.228 103 N CA 0.171 53.223 53.050 0.005 0.000 0.900 103 N CB 0.917 39.393 38.487 -0.017 0.000 1.089 103 N HN 0.780 nan 8.380 nan 0.000 0.449 104 F N 2.598 122.495 119.950 -0.089 0.000 2.219 104 F HA 0.070 4.595 4.527 -0.004 0.000 0.294 104 F C 1.846 177.544 175.800 -0.170 0.000 1.086 104 F CA 1.089 59.048 58.000 -0.070 0.000 1.330 104 F CB 0.157 39.174 39.000 0.029 0.000 1.047 104 F HN 0.399 nan 8.300 nan 0.000 0.495 105 K N 0.397 120.660 120.400 -0.228 0.000 2.044 105 K HA -0.183 4.133 4.320 -0.005 0.000 0.210 105 K C -0.566 175.786 176.600 -0.413 0.000 1.049 105 K CA 2.161 58.203 56.287 -0.409 0.000 0.927 105 K CB -1.642 30.742 32.500 -0.193 0.000 0.713 105 K HN 0.254 nan 8.250 nan 0.000 0.443 106 P HA -0.142 nan 4.420 nan 0.000 0.223 106 P C 0.686 177.820 177.300 -0.277 0.000 1.144 106 P CA 1.128 64.095 63.100 -0.222 0.000 0.783 106 P CB 0.066 31.678 31.700 -0.147 0.000 0.771 107 L N -2.378 118.598 121.223 -0.412 0.000 2.529 107 L HA 0.095 4.432 4.340 -0.005 0.000 0.223 107 L C 2.088 178.661 176.870 -0.495 0.000 1.113 107 L CA 0.079 54.671 54.840 -0.414 0.000 0.861 107 L CB -0.465 41.338 42.059 -0.426 0.000 1.012 107 L HN -0.064 nan 8.230 nan 0.000 0.461 108 I N 0.725 120.913 120.570 -0.636 0.000 2.118 108 I HA -0.353 3.814 4.170 -0.005 0.000 0.241 108 I C 2.192 178.113 176.117 -0.326 0.000 1.070 108 I CA 1.460 62.420 61.300 -0.567 0.000 1.327 108 I CB -0.417 37.194 38.000 -0.648 0.000 1.034 108 I HN 0.435 nan 8.210 nan 0.000 0.405 109 N N 0.773 119.324 118.700 -0.249 0.000 2.149 109 N HA -0.180 4.557 4.740 -0.005 0.000 0.188 109 N C 1.177 176.602 175.510 -0.141 0.000 1.019 109 N CA 1.442 54.396 53.050 -0.160 0.000 0.857 109 N CB -0.389 38.022 38.487 -0.126 0.000 0.997 109 N HN 0.465 nan 8.380 nan 0.000 0.426 110 D N 0.555 120.862 120.400 -0.154 0.000 2.340 110 D HA 0.069 4.706 4.640 -0.005 0.000 0.220 110 D C 0.299 176.538 176.300 -0.102 0.000 1.039 110 D CA 0.104 54.035 54.000 -0.115 0.000 0.866 110 D CB 0.535 41.270 40.800 -0.108 0.000 0.913 110 D HN 0.213 nan 8.370 nan 0.000 0.523 111 L N 1.798 122.938 121.223 -0.137 0.000 2.283 111 L HA 0.131 4.468 4.340 -0.005 0.000 0.287 111 L C 1.836 178.641 176.870 -0.108 0.000 1.073 111 L CA -0.291 54.497 54.840 -0.086 0.000 0.822 111 L CB 1.633 43.620 42.059 -0.120 0.000 1.186 111 L HN -0.197 nan 8.230 nan 0.000 0.436 112 K N 4.108 124.502 120.400 -0.011 0.000 2.032 112 K HA -0.228 4.089 4.320 -0.005 0.000 0.209 112 K C 1.915 178.493 176.600 -0.037 0.000 1.048 112 K CA 2.020 58.298 56.287 -0.015 0.000 0.927 112 K CB -0.144 32.372 32.500 0.027 0.000 0.712 112 K HN 0.634 nan 8.250 nan 0.000 0.441 113 F N 0.865 120.755 119.950 -0.099 0.000 2.373 113 F HA 0.060 4.584 4.527 -0.006 0.000 0.300 113 F C 0.585 176.189 175.800 -0.327 0.000 1.080 113 F CA 0.409 58.314 58.000 -0.158 0.000 1.417 113 F CB -0.283 38.641 39.000 -0.126 0.000 1.070 113 F HN -0.144 nan 8.300 nan 0.000 0.546 114 I N 1.987 121.982 120.570 -0.958 0.000 2.276 114 I HA 0.118 4.285 4.170 -0.005 0.000 0.290 114 I C 0.847 176.707 176.117 -0.428 0.000 1.109 114 I CA -0.409 60.329 61.300 -0.936 0.000 1.229 114 I CB 0.846 38.464 38.000 -0.637 0.000 1.452 114 I HN 0.021 nan 8.210 nan 0.000 0.497 115 K N 2.918 123.099 120.400 -0.366 0.000 1.984 115 K HA -0.063 4.254 4.320 -0.005 0.000 0.209 115 K C 1.060 177.738 176.600 0.129 0.000 1.046 115 K CA 1.116 57.402 56.287 -0.001 0.000 0.934 115 K CB -0.088 32.482 32.500 0.116 0.000 0.717 115 K HN 0.343 nan 8.250 nan 0.000 0.438 116 N N 1.505 120.410 118.700 0.341 0.000 2.482 116 N HA -0.010 4.727 4.740 -0.005 0.000 0.242 116 N C 0.024 175.678 175.510 0.240 0.000 1.100 116 N CA 0.150 53.332 53.050 0.220 0.000 0.946 116 N CB 0.522 39.103 38.487 0.158 0.000 1.227 116 N HN 0.001 nan 8.380 nan 0.000 0.508 117 K N 2.877 123.371 120.400 0.156 0.000 2.097 117 K HA -0.143 4.174 4.320 -0.005 0.000 0.205 117 K C 1.508 178.264 176.600 0.260 0.000 1.050 117 K CA 0.879 57.262 56.287 0.161 0.000 0.938 117 K CB 0.087 32.618 32.500 0.051 0.000 0.718 117 K HN 0.521 nan 8.250 nan 0.000 0.442 118 K N 1.208 121.717 120.400 0.181 0.000 2.057 118 K HA -0.086 4.231 4.320 -0.005 0.000 0.206 118 K C 0.757 177.464 176.600 0.177 0.000 1.050 118 K CA 1.089 57.477 56.287 0.168 0.000 0.935 118 K CB 0.213 32.766 32.500 0.089 0.000 0.715 118 K HN 0.004 nan 8.250 nan 0.000 0.439 119 R N 1.012 121.588 120.500 0.126 0.000 3.335 119 R HA 0.080 4.417 4.340 -0.005 0.000 0.337 119 R C 0.889 177.208 176.300 0.033 0.000 1.283 119 R CA -0.377 55.726 56.100 0.005 0.000 1.246 119 R CB 0.117 30.393 30.300 -0.039 0.000 1.464 119 R HN 0.429 nan 8.270 nan 0.000 0.607 120 W N 0.602 121.974 121.300 0.121 0.000 2.364 120 W HA -0.190 4.468 4.660 -0.003 0.000 0.281 120 W C 1.188 177.881 176.519 0.291 0.000 1.219 120 W CA 1.192 58.683 57.345 0.244 0.000 1.220 120 W CB -1.094 28.500 29.460 0.222 0.000 1.127 120 W HN 0.165 nan 8.180 nan 0.000 0.556 121 S N 1.476 116.843 115.700 -0.554 0.000 2.420 121 S HA -0.342 4.124 4.470 -0.005 0.000 0.237 121 S C 1.966 176.586 174.600 0.034 0.000 1.023 121 S CA 1.779 59.725 58.200 -0.422 0.000 0.991 121 S CB -1.113 61.776 63.200 -0.518 0.000 0.792 121 S HN 0.446 nan 8.310 nan 0.000 0.488 122 M N 1.245 120.813 119.600 -0.052 0.000 2.260 122 M HA -0.175 4.302 4.480 -0.005 0.000 0.261 122 M C 1.467 177.720 176.300 -0.079 0.000 1.066 122 M CA 1.781 57.006 55.300 -0.126 0.000 1.082 122 M CB -0.428 31.987 32.600 -0.308 0.000 1.388 122 M HN 0.388 nan 8.290 nan 0.000 0.419 123 H N -1.245 117.992 119.070 0.278 0.000 2.539 123 H HA 0.075 4.628 4.556 -0.005 0.000 0.267 123 H C 0.698 176.133 175.328 0.179 0.000 0.982 123 H CA 0.784 56.984 56.048 0.253 0.000 1.146 123 H CB 0.139 30.049 29.762 0.247 0.000 1.382 123 H HN 0.459 nan 8.280 nan 0.000 0.577 124 F N -0.918 119.163 119.950 0.218 0.000 2.711 124 F HA 0.106 4.630 4.527 -0.006 0.000 0.296 124 F C 0.725 176.575 175.800 0.084 0.000 1.096 124 F CA -0.817 57.251 58.000 0.113 0.000 1.280 124 F CB -0.032 38.983 39.000 0.025 0.000 1.060 124 F HN -0.139 nan 8.300 nan 0.000 0.608 125 F N 1.962 122.013 119.950 0.168 0.000 2.460 125 F HA 0.235 4.758 4.527 -0.006 0.000 0.413 125 F C 1.353 177.204 175.800 0.084 0.000 0.967 125 F CA 0.802 58.851 58.000 0.082 0.000 1.122 125 F CB 0.033 39.047 39.000 0.025 0.000 0.927 125 F HN 0.313 nan 8.300 nan 0.000 0.527 126 G N 4.192 112.661 108.800 -0.552 0.000 2.258 126 G HA2 -0.326 3.631 3.960 -0.005 0.000 0.274 126 G HA3 -0.326 3.631 3.960 -0.005 0.000 0.274 126 G C 0.076 174.992 174.900 0.026 0.000 1.021 126 G CA 0.397 45.331 45.100 -0.276 0.000 0.798 126 G HN 0.681 nan 8.290 nan 0.000 0.507 127 K N -0.963 119.411 120.400 -0.043 0.000 2.316 127 K HA 0.701 5.018 4.320 -0.005 0.000 0.251 127 K C 1.088 177.514 176.600 -0.289 0.000 0.934 127 K CA -0.267 55.905 56.287 -0.191 0.000 0.802 127 K CB 1.821 34.273 32.500 -0.080 0.000 1.171 127 K HN 0.205 nan 8.250 nan 0.000 0.426 128 A N 3.295 125.745 122.820 -0.616 0.000 1.943 128 A HA 0.134 4.451 4.320 -0.005 0.000 0.213 128 A C 0.614 178.221 177.584 0.038 0.000 1.181 128 A CA 0.793 52.702 52.037 -0.213 0.000 0.653 128 A CB -0.045 18.815 19.000 -0.233 0.000 0.833 128 A HN 0.778 nan 8.150 nan 0.000 0.451 129 M N -1.492 118.074 119.600 -0.056 0.000 2.534 129 M HA 0.644 5.121 4.480 -0.005 0.000 0.280 129 M C -1.547 174.772 176.300 0.032 0.000 1.217 129 M CA -0.960 54.331 55.300 -0.014 0.000 0.893 129 M CB 1.876 34.483 32.600 0.011 0.000 1.730 129 M HN 0.282 nan 8.290 nan 0.000 0.483 130 R N -0.046 120.492 120.500 0.063 0.000 2.739 130 R HA 0.600 4.937 4.340 -0.005 0.000 0.271 130 R C -1.392 174.925 176.300 0.028 0.000 1.010 130 R CA -0.910 55.243 56.100 0.088 0.000 0.897 130 R CB 2.050 32.285 30.300 -0.109 0.000 1.236 130 R HN 0.854 nan 8.270 nan 0.000 0.466 131 E N 1.846 121.931 120.200 -0.191 0.000 2.398 131 E HA 0.148 4.495 4.350 -0.005 0.000 0.263 131 E C -0.982 175.346 176.600 -0.453 0.000 1.046 131 E CA -0.372 55.667 56.400 -0.601 0.000 0.908 131 E CB 0.766 30.051 29.700 -0.692 0.000 0.963 131 E HN 0.435 nan 8.360 nan 0.000 0.431 132 L N 6.111 127.082 121.223 -0.420 0.000 2.356 132 L HA 0.442 4.778 4.340 -0.005 0.000 0.277 132 L C -2.083 174.700 176.870 -0.144 0.000 0.996 132 L CA -2.386 52.267 54.840 -0.312 0.000 0.822 132 L CB 1.910 43.835 42.059 -0.224 0.000 1.256 132 L HN 0.567 nan 8.230 nan 0.000 0.413 133 P HA -0.023 nan 4.420 nan 0.000 0.269 133 P C 0.290 177.585 177.300 -0.009 0.000 1.209 133 P CA -0.084 63.004 63.100 -0.020 0.000 0.776 133 P CB 1.036 32.741 31.700 0.008 0.000 0.876 134 E N 2.149 122.367 120.200 0.029 0.000 2.114 134 E HA -0.272 4.075 4.350 -0.005 0.000 0.199 134 E C 1.408 177.947 176.600 -0.101 0.000 1.008 134 E CA 1.837 58.192 56.400 -0.075 0.000 0.810 134 E CB -0.088 29.657 29.700 0.076 0.000 0.739 134 E HN 0.503 nan 8.360 nan 0.000 0.456 135 E N 0.463 120.643 120.200 -0.034 0.000 2.049 135 E HA -0.241 4.106 4.350 -0.005 0.000 0.198 135 E C 1.949 178.529 176.600 -0.034 0.000 1.007 135 E CA 1.452 57.835 56.400 -0.029 0.000 0.809 135 E CB -0.267 29.427 29.700 -0.009 0.000 0.749 135 E HN 0.337 nan 8.360 nan 0.000 0.450 136 D N 0.154 120.552 120.400 -0.002 0.000 2.123 136 D HA -0.178 4.459 4.640 -0.005 0.000 0.196 136 D C 1.751 178.039 176.300 -0.020 0.000 0.992 136 D CA 0.981 55.000 54.000 0.031 0.000 0.833 136 D CB -0.451 40.423 40.800 0.123 0.000 0.954 136 D HN 0.212 nan 8.370 nan 0.000 0.455 137 Y N 1.939 122.111 120.300 -0.213 0.000 2.114 137 Y HA -0.229 4.319 4.550 -0.004 0.000 0.284 137 Y C 1.976 177.735 175.900 -0.236 0.000 1.143 137 Y CA 1.605 59.527 58.100 -0.297 0.000 1.135 137 Y CB 0.031 38.067 38.460 -0.707 0.000 0.980 137 Y HN -0.238 nan 8.280 nan 0.000 0.499 138 K N 0.198 120.467 120.400 -0.217 0.000 2.063 138 K HA -0.201 4.116 4.320 -0.005 0.000 0.208 138 K C 2.105 178.582 176.600 -0.206 0.000 1.048 138 K CA 1.493 57.654 56.287 -0.210 0.000 0.928 138 K CB -1.220 31.225 32.500 -0.091 0.000 0.713 138 K HN 0.408 nan 8.250 nan 0.000 0.442 139 L N 1.506 122.641 121.223 -0.146 0.000 2.012 139 L HA -0.139 4.198 4.340 -0.005 0.000 0.210 139 L C 2.093 178.879 176.870 -0.141 0.000 1.073 139 L CA 1.558 56.329 54.840 -0.115 0.000 0.748 139 L CB -0.510 41.503 42.059 -0.076 0.000 0.891 139 L HN 0.104 nan 8.230 nan 0.000 0.431 140 I N -0.679 119.785 120.570 -0.177 0.000 2.252 140 I HA -0.249 3.918 4.170 -0.005 0.000 0.245 140 I C 2.537 178.507 176.117 -0.245 0.000 1.102 140 I CA 1.430 62.627 61.300 -0.171 0.000 1.385 140 I CB -0.429 37.489 38.000 -0.138 0.000 1.064 140 I HN 0.427 nan 8.210 nan 0.000 0.414 141 E N 1.301 121.247 120.200 -0.424 0.000 2.085 141 E HA -0.278 4.069 4.350 -0.005 0.000 0.194 141 E C 2.066 178.548 176.600 -0.196 0.000 0.994 141 E CA 1.479 57.646 56.400 -0.389 0.000 0.801 141 E CB 0.195 29.573 29.700 -0.536 0.000 0.743 141 E HN 0.223 nan 8.360 nan 0.000 0.453 142 K N 0.464 120.765 120.400 -0.164 0.000 2.002 142 K HA -0.083 4.233 4.320 -0.005 0.000 0.209 142 K C 2.007 178.559 176.600 -0.081 0.000 1.048 142 K CA 1.030 57.257 56.287 -0.101 0.000 0.930 142 K CB -0.421 32.027 32.500 -0.087 0.000 0.714 142 K HN 0.175 nan 8.250 nan 0.000 0.438 143 L N 0.151 121.323 121.223 -0.085 0.000 2.456 143 L HA -0.077 4.260 4.340 -0.005 0.000 0.224 143 L C 1.485 178.322 176.870 -0.053 0.000 1.148 143 L CA 0.270 55.072 54.840 -0.064 0.000 0.825 143 L CB -0.138 41.883 42.059 -0.064 0.000 0.937 143 L HN 0.082 nan 8.230 nan 0.000 0.450 144 L N -1.000 120.184 121.223 -0.065 0.000 2.766 144 L HA 0.252 4.589 4.340 -0.005 0.000 0.242 144 L C 0.495 177.343 176.870 -0.037 0.000 1.136 144 L CA 0.131 54.943 54.840 -0.047 0.000 0.933 144 L CB 0.233 42.259 42.059 -0.056 0.000 1.241 144 L HN 0.017 nan 8.230 nan 0.000 0.522 145 L N 0.000 121.197 121.223 -0.043 0.000 2.949 145 L HA 0.000 4.337 4.340 -0.005 0.000 0.249 145 L CA 0.000 54.822 54.840 -0.030 0.000 0.813 145 L CB 0.000 42.039 42.059 -0.034 0.000 0.961 145 L HN 0.000 nan 8.230 nan 0.000 0.502