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 2pwj_1_F DATA FIRST_RESID 10 DATA SEQUENCE LSAASNVSLQ KARTWDEGVE SKFSTTPVND IFKDKKVVIF GLPGAYTGVC DATA SEQUENCE SSKHVPPYKH NIDKFKAKGV DSVICVAIND PYTVNAWAEK IQAKDAIEFY DATA SEQUENCE GDFDGSFHKS LELTTDLSAG LLGIRSERWS AYVVDGKVKA LNVEESPSDV DATA SEQUENCE KVSGAETILG QI 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 10 L HA 0.000 nan 4.340 nan 0.000 0.249 10 L C 0.000 176.798 176.870 -0.120 0.000 1.165 10 L CA 0.000 54.783 54.840 -0.095 0.000 0.813 10 L CB 0.000 41.999 42.059 -0.100 0.000 0.961 11 S N 1.496 117.130 115.700 -0.110 0.000 2.563 11 S HA 0.552 5.021 4.470 -0.002 0.000 0.294 11 S C 0.983 175.496 174.600 -0.145 0.000 1.279 11 S CA 0.408 58.529 58.200 -0.131 0.000 1.069 11 S CB 0.470 63.610 63.200 -0.100 0.000 0.828 11 S HN 0.562 nan 8.310 nan 0.000 0.497 12 A N 2.788 125.488 122.820 -0.200 0.000 2.536 12 A HA 0.497 4.816 4.320 -0.002 0.000 0.234 12 A C 1.135 178.642 177.584 -0.128 0.000 1.076 12 A CA 0.493 52.410 52.037 -0.201 0.000 0.769 12 A CB -0.076 18.747 19.000 -0.295 0.000 1.020 12 A HN 1.306 nan 8.150 nan 0.000 0.508 13 A N -0.573 122.190 122.820 -0.094 0.000 1.480 13 A HA 0.518 4.837 4.320 -0.002 0.000 0.207 13 A C 0.586 178.154 177.584 -0.025 0.000 1.923 13 A CA 0.875 52.882 52.037 -0.050 0.000 1.531 13 A CB -0.053 18.919 19.000 -0.048 0.000 1.476 13 A HN 1.502 nan 8.150 nan 0.000 0.317 14 S N 0.648 116.325 115.700 -0.038 0.000 3.895 14 S HA 0.142 4.611 4.470 -0.002 0.000 0.096 14 S C -0.663 173.912 174.600 -0.042 0.000 0.858 14 S CA -0.003 58.183 58.200 -0.024 0.000 0.827 14 S CB -0.914 62.283 63.200 -0.006 0.000 1.078 14 S HN 0.871 nan 8.310 nan 0.000 0.717 15 N N -0.682 117.977 118.700 -0.067 0.000 3.061 15 N HA 0.689 5.428 4.740 -0.002 0.000 0.346 15 N C -0.647 174.803 175.510 -0.100 0.000 1.392 15 N CA -0.935 52.068 53.050 -0.079 0.000 0.762 15 N CB 0.404 38.836 38.487 -0.091 0.000 1.367 15 N HN -0.056 nan 8.380 nan 0.000 0.607 16 V N 1.376 121.225 119.914 -0.107 0.000 2.304 16 V HA 0.178 4.296 4.120 -0.002 0.000 0.262 16 V C 0.688 176.679 176.094 -0.171 0.000 1.061 16 V CA -0.349 61.877 62.300 -0.123 0.000 0.872 16 V CB 0.071 31.840 31.823 -0.090 0.000 1.077 16 V HN 0.770 nan 8.190 nan 0.000 0.480 17 S N 4.225 119.778 115.700 -0.244 0.000 2.423 17 S HA -0.095 4.373 4.470 -0.002 0.000 0.238 17 S C 1.096 175.544 174.600 -0.254 0.000 1.028 17 S CA 0.906 58.911 58.200 -0.325 0.000 1.000 17 S CB -0.331 62.551 63.200 -0.531 0.000 0.797 17 S HN 0.647 nan 8.310 nan 0.000 0.487 18 L N 2.435 123.542 121.223 -0.192 0.000 2.891 18 L HA -0.043 4.296 4.340 -0.002 0.000 0.290 18 L C -0.093 176.729 176.870 -0.080 0.000 1.093 18 L CA 0.156 54.934 54.840 -0.103 0.000 1.108 18 L CB -0.528 41.494 42.059 -0.061 0.000 1.488 18 L HN 0.214 nan 8.230 nan 0.000 0.447 19 Q N 1.697 121.458 119.800 -0.065 0.000 2.304 19 Q HA 0.165 4.504 4.340 -0.002 0.000 0.270 19 Q C 0.183 176.183 176.000 -0.000 0.000 1.035 19 Q CA -0.548 55.224 55.803 -0.052 0.000 0.781 19 Q CB 1.892 30.569 28.738 -0.100 0.000 1.261 19 Q HN 0.188 nan 8.270 nan 0.000 0.444 20 K N 1.529 121.934 120.400 0.009 0.000 3.007 20 K HA -0.037 4.281 4.320 -0.002 0.000 0.240 20 K C -0.072 176.566 176.600 0.062 0.000 0.807 20 K CA 0.289 56.596 56.287 0.035 0.000 0.993 20 K CB -0.313 32.205 32.500 0.030 0.000 0.856 20 K HN 0.658 nan 8.250 nan 0.000 0.449 21 A N 1.368 124.237 122.820 0.081 0.000 2.336 21 A HA 0.504 4.823 4.320 -0.002 0.000 0.278 21 A C -0.034 177.606 177.584 0.093 0.000 1.371 21 A CA -0.301 51.807 52.037 0.119 0.000 0.842 21 A CB 0.471 19.578 19.000 0.179 0.000 1.363 21 A HN 0.528 nan 8.150 nan 0.000 0.517 22 R N -1.539 118.984 120.500 0.038 0.000 2.687 22 R HA 0.513 4.851 4.340 -0.002 0.000 0.265 22 R C -1.466 174.435 176.300 -0.665 0.000 1.048 22 R CA 0.122 56.142 56.100 -0.134 0.000 0.884 22 R CB 0.014 30.366 30.300 0.087 0.000 1.258 22 R HN 0.956 nan 8.270 nan 0.000 0.469 23 T N -1.919 112.110 114.554 -0.874 0.000 2.910 23 T HA 0.774 5.123 4.350 -0.002 0.000 0.287 23 T C 0.048 174.139 174.700 -1.014 0.000 1.050 23 T CA -0.659 60.552 62.100 -1.482 0.000 1.011 23 T CB 1.515 69.809 68.868 -0.956 0.000 1.195 23 T HN 0.718 nan 8.240 nan 0.000 0.540 24 W N -0.237 121.192 121.300 0.214 0.000 2.656 24 W HA 0.784 5.442 4.660 -0.002 0.000 0.641 24 W C 0.417 176.925 176.519 -0.019 0.000 1.884 24 W CA -0.299 57.111 57.345 0.108 0.000 0.933 24 W CB 0.100 29.578 29.460 0.031 0.000 3.298 24 W HN 0.626 nan 8.180 nan 0.000 0.700 25 D N -1.993 118.458 120.400 0.085 0.000 1.966 25 D HA -0.131 4.508 4.640 -0.002 0.000 0.061 25 D C 0.762 177.005 176.300 -0.096 0.000 1.477 25 D CA 0.472 54.406 54.000 -0.110 0.000 0.886 25 D CB -0.815 39.866 40.800 -0.198 0.000 3.045 25 D HN 0.388 nan 8.370 nan 0.000 0.197 26 E N 1.202 121.343 120.200 -0.098 0.000 3.085 26 E HA 0.108 4.457 4.350 -0.002 0.000 0.364 26 E C 0.362 176.961 176.600 -0.002 0.000 1.483 26 E CA 1.073 57.434 56.400 -0.064 0.000 1.911 26 E CB -0.034 29.640 29.700 -0.043 0.000 0.873 26 E HN 0.318 nan 8.360 nan 0.000 0.489 27 G N -1.116 107.732 108.800 0.080 0.000 4.613 27 G HA2 0.367 4.326 3.960 -0.002 0.000 0.232 27 G HA3 0.367 4.326 3.960 -0.002 0.000 0.232 27 G C -0.376 174.635 174.900 0.185 0.000 0.947 27 G CA -0.185 45.004 45.100 0.148 0.000 0.715 27 G HN 0.674 nan 8.290 nan 0.000 0.518 28 V N -0.987 119.160 119.914 0.388 0.000 5.925 28 V HA -0.211 3.908 4.120 -0.002 0.000 0.321 28 V C 0.201 176.251 176.094 -0.074 0.000 0.499 28 V CA 1.170 63.468 62.300 -0.002 0.000 0.667 28 V CB -2.297 29.439 31.823 -0.146 0.000 0.336 28 V HN 0.739 nan 8.190 nan 0.000 1.132 29 E N 0.196 120.362 120.200 -0.057 0.000 2.113 29 E HA 0.533 4.882 4.350 -0.002 0.000 0.273 29 E C 0.180 176.572 176.600 -0.347 0.000 0.924 29 E CA -0.357 55.956 56.400 -0.145 0.000 0.764 29 E CB 1.434 31.084 29.700 -0.083 0.000 1.104 29 E HN 0.441 nan 8.360 nan 0.000 0.406 30 S N 4.102 119.582 115.700 -0.367 0.000 2.443 30 S HA 0.039 4.508 4.470 -0.002 0.000 0.284 30 S C 0.756 175.141 174.600 -0.359 0.000 1.206 30 S CA -0.070 57.813 58.200 -0.528 0.000 1.074 30 S CB 0.100 63.173 63.200 -0.211 0.000 0.963 30 S HN 0.691 nan 8.310 nan 0.000 0.501 31 K N 1.963 122.076 120.400 -0.477 0.000 1.796 31 K HA -0.031 4.288 4.320 -0.002 0.000 0.105 31 K C -0.010 176.623 176.600 0.055 0.000 2.302 31 K CA 0.000 56.226 56.287 -0.102 0.000 1.130 31 K CB -0.600 31.854 32.500 -0.077 0.000 2.552 31 K HN 0.501 nan 8.250 nan 0.000 0.410 32 F N 3.147 123.126 119.950 0.047 0.000 3.057 32 F HA -0.256 4.270 4.527 -0.002 0.000 0.287 32 F C 0.324 176.163 175.800 0.064 0.000 0.834 32 F CA 0.798 58.827 58.000 0.048 0.000 1.147 32 F CB -2.342 36.664 39.000 0.011 0.000 1.245 32 F HN 0.310 nan 8.300 nan 0.000 0.509 33 S N 0.031 115.822 115.700 0.152 0.000 2.560 33 S HA 0.523 4.991 4.470 -0.002 0.000 0.284 33 S C 0.427 175.153 174.600 0.211 0.000 1.327 33 S CA 0.059 58.351 58.200 0.154 0.000 1.055 33 S CB 1.660 64.915 63.200 0.093 0.000 0.868 33 S HN 0.470 nan 8.310 nan 0.000 0.506 34 T N -0.543 114.162 114.554 0.251 0.000 2.942 34 T HA 0.658 5.007 4.350 -0.002 0.000 0.289 34 T C -0.507 174.324 174.700 0.219 0.000 1.044 34 T CA -0.867 61.447 62.100 0.356 0.000 1.023 34 T CB 1.423 70.628 68.868 0.562 0.000 1.123 34 T HN 0.578 nan 8.240 nan 0.000 0.512 35 T N 3.405 118.061 114.554 0.170 0.000 2.788 35 T HA 0.500 4.849 4.350 -0.002 0.000 0.296 35 T C -2.685 172.020 174.700 0.008 0.000 1.009 35 T CA -1.020 61.132 62.100 0.086 0.000 0.949 35 T CB 1.068 70.014 68.868 0.129 0.000 0.946 35 T HN 0.443 nan 8.240 nan 0.000 0.453 36 P HA 0.024 nan 4.420 nan 0.000 0.268 36 P C 1.446 178.739 177.300 -0.010 0.000 1.204 36 P CA -0.394 62.720 63.100 0.023 0.000 0.768 36 P CB 0.535 32.261 31.700 0.045 0.000 0.842 37 V N 1.070 120.988 119.914 0.007 0.000 2.546 37 V HA -0.330 3.789 4.120 -0.002 0.000 0.254 37 V C 1.465 177.648 176.094 0.148 0.000 1.076 37 V CA 2.092 64.439 62.300 0.077 0.000 1.087 37 V CB -1.466 30.457 31.823 0.167 0.000 0.674 37 V HN 0.337 nan 8.190 nan 0.000 0.470 38 N N 1.371 120.122 118.700 0.086 0.000 2.058 38 N HA -0.145 4.594 4.740 -0.002 0.000 0.191 38 N C 1.461 176.999 175.510 0.045 0.000 1.037 38 N CA 1.855 54.953 53.050 0.079 0.000 0.848 38 N CB -0.579 37.936 38.487 0.047 0.000 1.021 38 N HN 0.556 nan 8.380 nan 0.000 0.422 39 D N -0.089 120.317 120.400 0.010 0.000 2.315 39 D HA -0.101 4.538 4.640 -0.002 0.000 0.211 39 D C 1.609 177.863 176.300 -0.077 0.000 0.977 39 D CA 0.674 54.664 54.000 -0.018 0.000 0.894 39 D CB -0.062 40.733 40.800 -0.008 0.000 0.910 39 D HN 0.423 nan 8.370 nan 0.000 0.490 40 I N -1.384 119.101 120.570 -0.142 0.000 2.628 40 I HA -0.076 4.093 4.170 -0.002 0.000 0.255 40 I C 1.324 177.145 176.117 -0.493 0.000 1.119 40 I CA 0.519 61.581 61.300 -0.397 0.000 1.448 40 I CB 0.110 37.690 38.000 -0.701 0.000 1.133 40 I HN -0.132 nan 8.210 nan 0.000 0.438 41 F N 0.436 120.327 119.950 -0.097 0.000 2.694 41 F HA 0.212 4.738 4.527 -0.002 0.000 0.292 41 F C 1.058 176.825 175.800 -0.054 0.000 1.121 41 F CA -0.354 57.602 58.000 -0.074 0.000 1.352 41 F CB -0.008 38.955 39.000 -0.062 0.000 1.107 41 F HN -0.281 nan 8.300 nan 0.000 0.597 42 K N 1.721 122.197 120.400 0.128 0.000 2.472 42 K HA -0.035 4.284 4.320 -0.002 0.000 0.280 42 K C 0.093 176.714 176.600 0.035 0.000 1.028 42 K CA 0.427 56.754 56.287 0.067 0.000 1.045 42 K CB -0.381 32.145 32.500 0.045 0.000 0.902 42 K HN 0.142 nan 8.250 nan 0.000 0.478 43 D N 1.953 122.370 120.400 0.028 0.000 2.911 43 D HA -0.223 4.416 4.640 -0.002 0.000 0.227 43 D C -0.803 175.504 176.300 0.013 0.000 1.164 43 D CA 1.212 55.222 54.000 0.017 0.000 0.782 43 D CB -0.733 40.074 40.800 0.012 0.000 1.094 43 D HN 0.602 nan 8.370 nan 0.000 0.425 44 K N -0.391 120.018 120.400 0.015 0.000 2.443 44 K HA 0.482 4.800 4.320 -0.002 0.000 0.251 44 K C -0.061 176.542 176.600 0.005 0.000 0.972 44 K CA -0.832 55.457 56.287 0.003 0.000 0.833 44 K CB 2.287 34.769 32.500 -0.031 0.000 1.317 44 K HN -0.212 nan 8.250 nan 0.000 0.441 45 K N 1.761 122.174 120.400 0.021 0.000 2.264 45 K HA 0.343 4.662 4.320 -0.002 0.000 0.277 45 K C -0.927 175.714 176.600 0.068 0.000 1.067 45 K CA -0.512 55.795 56.287 0.033 0.000 0.900 45 K CB 1.285 33.890 32.500 0.174 0.000 1.124 45 K HN 0.191 nan 8.250 nan 0.000 0.469 46 V N 3.515 123.450 119.914 0.035 0.000 2.555 46 V HA 0.314 4.433 4.120 -0.002 0.000 0.302 46 V C -0.317 175.876 176.094 0.165 0.000 1.038 46 V CA -1.006 61.317 62.300 0.039 0.000 0.887 46 V CB 1.992 33.759 31.823 -0.093 0.000 0.991 46 V HN 0.391 nan 8.190 nan 0.000 0.434 47 V N 6.195 126.155 119.914 0.077 0.000 2.384 47 V HA 0.559 4.678 4.120 -0.002 0.000 0.287 47 V C -0.328 175.712 176.094 -0.089 0.000 1.020 47 V CA -0.370 61.969 62.300 0.064 0.000 0.850 47 V CB 1.519 33.242 31.823 -0.167 0.000 0.987 47 V HN 0.750 nan 8.190 nan 0.000 0.436 48 I N 6.515 127.057 120.570 -0.047 0.000 2.619 48 I HA 0.725 4.894 4.170 -0.002 0.000 0.292 48 I C -1.563 174.325 176.117 -0.382 0.000 1.100 48 I CA -0.766 60.392 61.300 -0.236 0.000 1.043 48 I CB 1.872 39.788 38.000 -0.139 0.000 1.239 48 I HN 0.628 nan 8.210 nan 0.000 0.420 49 F N 5.270 124.751 119.950 -0.783 0.000 2.565 49 F HA 0.950 5.475 4.527 -0.002 0.000 0.313 49 F C -0.337 174.957 175.800 -0.844 0.000 1.091 49 F CA -0.991 56.485 58.000 -0.872 0.000 0.915 49 F CB 1.087 39.645 39.000 -0.736 0.000 1.208 49 F HN 0.428 nan 8.300 nan 0.000 0.453 50 G N 2.195 110.402 108.800 -0.990 0.000 2.511 50 G HA2 0.794 4.753 3.960 -0.002 0.000 0.318 50 G HA3 0.794 4.753 3.960 -0.002 0.000 0.318 50 G C -1.824 173.083 174.900 0.011 0.000 1.210 50 G CA -1.120 43.726 45.100 -0.424 0.000 0.969 50 G HN 0.956 nan 8.290 nan 0.000 0.484 51 L N -1.670 119.616 121.223 0.104 0.000 2.540 51 L HA 0.635 4.974 4.340 -0.002 0.000 0.256 51 L C -2.372 174.549 176.870 0.085 0.000 1.001 51 L CA -2.109 52.845 54.840 0.190 0.000 0.843 51 L CB 1.232 43.460 42.059 0.282 0.000 1.436 51 L HN 0.275 nan 8.230 nan 0.000 0.410 52 P HA 0.031 nan 4.420 nan 0.000 0.218 52 P C 0.325 177.595 177.300 -0.050 0.000 1.152 52 P CA 2.073 65.181 63.100 0.014 0.000 0.857 52 P CB 0.051 31.766 31.700 0.026 0.000 0.787 53 G N -3.441 105.284 108.800 -0.126 0.000 2.352 53 G HA2 0.390 4.348 3.960 -0.002 0.000 0.305 53 G HA3 0.390 4.348 3.960 -0.002 0.000 0.305 53 G C -1.253 173.296 174.900 -0.585 0.000 1.537 53 G CA -0.479 44.470 45.100 -0.252 0.000 0.959 53 G HN 0.154 nan 8.290 nan 0.000 0.668 54 A N 0.142 122.473 122.820 -0.815 0.000 2.561 54 A HA 0.493 4.811 4.320 -0.002 0.000 0.234 54 A C 0.785 177.812 177.584 -0.929 0.000 1.055 54 A CA 1.454 52.557 52.037 -1.558 0.000 0.756 54 A CB -0.587 17.856 19.000 -0.929 0.000 0.986 54 A HN 2.009 nan 8.150 nan 0.000 0.505 55 Y N -0.645 119.101 120.300 -0.922 0.000 4.177 55 Y HA -0.257 4.292 4.550 -0.002 0.000 0.227 55 Y C 1.167 176.986 175.900 -0.136 0.000 1.154 55 Y CA 1.094 59.044 58.100 -0.249 0.000 1.887 55 Y CB -2.815 35.580 38.460 -0.110 0.000 1.594 55 Y HN 1.080 nan 8.280 nan 0.000 0.668 56 T N -3.380 111.125 114.554 -0.082 0.000 2.949 56 T HA 0.717 5.066 4.350 -0.002 0.000 0.287 56 T C 1.481 176.218 174.700 0.062 0.000 1.034 56 T CA -0.387 61.713 62.100 0.000 0.000 1.018 56 T CB 1.838 70.683 68.868 -0.040 0.000 1.135 56 T HN 0.721 nan 8.240 nan 0.000 0.532 57 G N 0.636 109.475 108.800 0.064 0.000 3.615 57 G HA2 -0.299 3.660 3.960 -0.002 0.000 0.463 57 G HA3 -0.299 3.660 3.960 -0.002 0.000 0.463 57 G C 1.042 176.008 174.900 0.110 0.000 0.884 57 G CA 2.038 47.185 45.100 0.080 0.000 0.733 57 G HN 1.823 nan 8.290 nan 0.000 1.300 58 V N -1.801 118.181 119.914 0.113 0.000 3.252 58 V HA 0.277 4.396 4.120 -0.002 0.000 0.350 58 V C 1.921 178.135 176.094 0.201 0.000 1.329 58 V CA 0.370 62.752 62.300 0.136 0.000 1.258 58 V CB -0.778 31.104 31.823 0.098 0.000 1.208 58 V HN 0.629 nan 8.190 nan 0.000 0.462 59 C N 1.279 120.726 119.300 0.245 0.000 2.541 59 C HA -0.030 4.428 4.460 -0.002 0.000 0.282 59 C C 2.411 177.681 174.990 0.467 0.000 1.263 59 C CA 1.333 60.580 59.018 0.383 0.000 1.709 59 C CB -0.740 27.194 27.740 0.323 0.000 2.097 59 C HN 0.759 nan 8.230 nan 0.000 0.480 60 S N 0.700 116.714 115.700 0.522 0.000 3.456 60 S HA 0.254 4.723 4.470 -0.002 0.000 0.229 60 S C 0.597 175.355 174.600 0.263 0.000 1.416 60 S CA 0.503 58.978 58.200 0.459 0.000 1.197 60 S CB -0.406 63.205 63.200 0.685 0.000 1.201 60 S HN 0.793 nan 8.310 nan 0.000 0.479 61 S N 0.084 115.917 115.700 0.222 0.000 3.369 61 S HA 0.272 4.741 4.470 -0.002 0.000 0.251 61 S C 0.973 175.654 174.600 0.135 0.000 1.093 61 S CA 0.006 58.300 58.200 0.157 0.000 0.952 61 S CB -0.169 63.118 63.200 0.145 0.000 0.965 61 S HN 0.409 nan 8.310 nan 0.000 0.436 62 K N 0.527 121.022 120.400 0.158 0.000 2.538 62 K HA 0.415 4.734 4.320 -0.002 0.000 0.215 62 K C 1.407 178.114 176.600 0.178 0.000 1.345 62 K CA 0.422 56.786 56.287 0.130 0.000 0.985 62 K CB -0.453 32.103 32.500 0.094 0.000 1.116 62 K HN 0.600 nan 8.250 nan 0.000 0.582 63 H N -0.621 118.519 119.070 0.117 0.000 2.344 63 H HA 0.065 4.620 4.556 -0.002 0.000 0.307 63 H C 1.352 176.756 175.328 0.127 0.000 1.057 63 H CA 1.331 57.459 56.048 0.133 0.000 1.373 63 H CB 0.595 30.492 29.762 0.224 0.000 1.421 63 H HN -0.032 nan 8.280 nan 0.000 0.532 64 V N 1.419 121.469 119.914 0.227 0.000 2.244 64 V HA -0.159 3.960 4.120 -0.002 0.000 0.244 64 V C -0.624 175.469 176.094 -0.003 0.000 1.042 64 V CA 1.733 64.110 62.300 0.128 0.000 1.006 64 V CB -1.385 30.526 31.823 0.147 0.000 0.641 64 V HN 0.388 nan 8.190 nan 0.000 0.446 65 P HA -0.180 nan 4.420 nan 0.000 0.219 65 P C -1.321 175.681 177.300 -0.497 0.000 1.161 65 P CA 2.338 65.227 63.100 -0.351 0.000 0.909 65 P CB -1.347 30.239 31.700 -0.190 0.000 0.793 66 P HA -0.203 nan 4.420 nan 0.000 0.217 66 P C 1.263 178.438 177.300 -0.208 0.000 1.151 66 P CA 1.501 64.495 63.100 -0.176 0.000 0.849 66 P CB -0.563 31.020 31.700 -0.195 0.000 0.787 67 Y N -0.233 119.956 120.300 -0.185 0.000 2.220 67 Y HA -0.123 4.426 4.550 -0.002 0.000 0.291 67 Y C 2.550 178.431 175.900 -0.032 0.000 1.129 67 Y CA 1.385 59.409 58.100 -0.126 0.000 1.161 67 Y CB -0.616 37.572 38.460 -0.453 0.000 0.997 67 Y HN -0.117 nan 8.280 nan 0.000 0.522 68 K N -0.209 120.203 120.400 0.021 0.000 2.026 68 K HA -0.205 4.114 4.320 -0.002 0.000 0.208 68 K C 1.586 178.243 176.600 0.094 0.000 1.048 68 K CA 1.948 58.246 56.287 0.018 0.000 0.929 68 K CB -0.413 32.034 32.500 -0.088 0.000 0.713 68 K HN 0.498 nan 8.250 nan 0.000 0.439 69 H N -0.820 118.282 119.070 0.053 0.000 2.489 69 H HA -0.029 4.525 4.556 -0.002 0.000 0.293 69 H C 0.718 176.057 175.328 0.017 0.000 1.066 69 H CA 1.086 57.148 56.048 0.022 0.000 1.305 69 H CB 0.107 29.866 29.762 -0.005 0.000 1.386 69 H HN 0.341 nan 8.280 nan 0.000 0.551 70 N N -0.006 118.784 118.700 0.149 0.000 2.234 70 N HA 0.048 4.787 4.740 -0.002 0.000 0.227 70 N C 1.047 176.684 175.510 0.212 0.000 1.151 70 N CA -0.154 52.938 53.050 0.069 0.000 0.865 70 N CB 0.457 38.883 38.487 -0.103 0.000 1.066 70 N HN 0.166 nan 8.380 nan 0.000 0.515 71 I N 0.955 121.682 120.570 0.260 0.000 2.248 71 I HA -0.298 3.871 4.170 -0.002 0.000 0.248 71 I C 1.231 177.483 176.117 0.225 0.000 1.107 71 I CA 1.782 63.257 61.300 0.292 0.000 1.373 71 I CB -0.003 38.096 38.000 0.164 0.000 1.055 71 I HN 0.178 nan 8.210 nan 0.000 0.418 72 D N 0.586 121.061 120.400 0.124 0.000 2.097 72 D HA -0.172 4.467 4.640 -0.002 0.000 0.197 72 D C 2.146 178.470 176.300 0.041 0.000 0.984 72 D CA 1.235 55.279 54.000 0.072 0.000 0.826 72 D CB -0.298 40.523 40.800 0.036 0.000 0.973 72 D HN 0.415 nan 8.370 nan 0.000 0.460 73 K N -0.041 120.340 120.400 -0.031 0.000 2.113 73 K HA -0.148 4.171 4.320 -0.002 0.000 0.208 73 K C 2.156 178.671 176.600 -0.142 0.000 1.047 73 K CA 0.844 57.050 56.287 -0.135 0.000 0.928 73 K CB -0.220 32.122 32.500 -0.263 0.000 0.716 73 K HN 0.082 nan 8.250 nan 0.000 0.446 74 F N 1.688 121.632 119.950 -0.009 0.000 2.051 74 F HA -0.156 4.370 4.527 -0.002 0.000 0.296 74 F C 2.191 177.996 175.800 0.008 0.000 1.122 74 F CA 1.405 59.403 58.000 -0.003 0.000 1.201 74 F CB -0.266 38.750 39.000 0.028 0.000 0.978 74 F HN -0.112 nan 8.300 nan 0.000 0.472 75 K N -0.013 120.519 120.400 0.219 0.000 2.209 75 K HA -0.111 4.208 4.320 -0.002 0.000 0.204 75 K C 2.162 178.810 176.600 0.080 0.000 1.048 75 K CA 1.043 57.407 56.287 0.129 0.000 0.940 75 K CB -0.502 32.056 32.500 0.097 0.000 0.729 75 K HN 0.252 nan 8.250 nan 0.000 0.451 76 A N 1.734 124.586 122.820 0.053 0.000 2.015 76 A HA -0.125 4.194 4.320 -0.002 0.000 0.219 76 A C 1.711 179.306 177.584 0.018 0.000 1.163 76 A CA 1.202 53.251 52.037 0.020 0.000 0.646 76 A CB -0.093 18.901 19.000 -0.011 0.000 0.806 76 A HN 0.168 nan 8.150 nan 0.000 0.448 77 K N -1.462 118.953 120.400 0.025 0.000 2.444 77 K HA 0.216 4.535 4.320 -0.002 0.000 0.193 77 K C 0.909 177.550 176.600 0.069 0.000 1.024 77 K CA 0.474 56.775 56.287 0.022 0.000 1.077 77 K CB 0.056 32.544 32.500 -0.019 0.000 0.833 77 K HN 0.629 nan 8.250 nan 0.000 0.517 78 G N 1.133 109.985 108.800 0.086 0.000 2.141 78 G HA2 -0.217 3.742 3.960 -0.002 0.000 0.231 78 G HA3 -0.217 3.742 3.960 -0.002 0.000 0.231 78 G C 0.112 175.095 174.900 0.138 0.000 0.984 78 G CA -0.200 44.960 45.100 0.100 0.000 0.660 78 G HN 0.102 nan 8.290 nan 0.000 0.525 79 V N 1.135 121.152 119.914 0.172 0.000 2.485 79 V HA 0.180 4.299 4.120 -0.002 0.000 0.287 79 V C 1.558 177.720 176.094 0.113 0.000 1.022 79 V CA 1.156 63.574 62.300 0.197 0.000 1.067 79 V CB 0.963 32.928 31.823 0.235 0.000 0.967 79 V HN 0.404 nan 8.190 nan 0.000 0.479 80 D N 2.272 122.721 120.400 0.081 0.000 2.097 80 D HA -0.024 4.615 4.640 -0.002 0.000 0.197 80 D C 0.690 176.987 176.300 -0.006 0.000 0.984 80 D CA 1.532 55.549 54.000 0.029 0.000 0.826 80 D CB 0.127 40.931 40.800 0.006 0.000 0.973 80 D HN 0.718 nan 8.370 nan 0.000 0.460 81 S N -0.928 114.750 115.700 -0.036 0.000 2.541 81 S HA 0.592 5.061 4.470 -0.002 0.000 0.271 81 S C -1.078 173.440 174.600 -0.136 0.000 1.133 81 S CA -1.097 57.052 58.200 -0.085 0.000 0.876 81 S CB 2.225 65.355 63.200 -0.116 0.000 1.105 81 S HN -0.133 nan 8.310 nan 0.000 0.470 82 V N 3.424 123.236 119.914 -0.169 0.000 2.350 82 V HA 0.575 4.694 4.120 -0.002 0.000 0.285 82 V C -0.103 175.834 176.094 -0.261 0.000 1.014 82 V CA -0.592 61.553 62.300 -0.259 0.000 0.831 82 V CB 0.617 32.258 31.823 -0.302 0.000 1.000 82 V HN 0.930 nan 8.190 nan 0.000 0.433 83 I N 1.749 122.118 120.570 -0.334 0.000 2.689 83 I HA 0.753 4.922 4.170 -0.002 0.000 0.299 83 I C -0.647 174.966 176.117 -0.839 0.000 1.059 83 I CA -0.574 60.458 61.300 -0.447 0.000 1.055 83 I CB 2.089 39.908 38.000 -0.302 0.000 1.243 83 I HN 0.613 nan 8.210 nan 0.000 0.425 84 C N 5.906 124.559 119.300 -1.078 0.000 2.322 84 C HA 0.804 5.263 4.460 -0.002 0.000 0.324 84 C C -0.245 174.300 174.990 -0.742 0.000 1.284 84 C CA -0.198 57.904 59.018 -1.526 0.000 1.606 84 C CB 0.785 27.454 27.740 -1.784 0.000 2.251 84 C HN 0.732 nan 8.230 nan 0.000 0.502 85 V N 5.914 125.488 119.914 -0.565 0.000 2.769 85 V HA 0.985 5.104 4.120 -0.002 0.000 0.312 85 V C -0.182 175.919 176.094 0.011 0.000 1.061 85 V CA 0.351 62.548 62.300 -0.172 0.000 0.931 85 V CB 1.984 33.738 31.823 -0.116 0.000 1.010 85 V HN 1.427 nan 8.190 nan 0.000 0.433 86 A N 5.233 128.129 122.820 0.127 0.000 2.589 86 A HA 0.658 4.976 4.320 -0.002 0.000 0.296 86 A C -0.955 176.722 177.584 0.154 0.000 1.062 86 A CA -0.608 51.494 52.037 0.109 0.000 0.686 86 A CB 1.263 20.285 19.000 0.038 0.000 1.282 86 A HN 0.802 nan 8.150 nan 0.000 0.404 87 I N 3.123 123.743 120.570 0.083 0.000 2.352 87 I HA 0.138 4.306 4.170 -0.002 0.000 0.303 87 I C -0.213 175.993 176.117 0.149 0.000 1.194 87 I CA 0.226 61.614 61.300 0.146 0.000 1.518 87 I CB -0.785 37.252 38.000 0.061 0.000 1.489 87 I HN 0.407 nan 8.210 nan 0.000 0.702 88 N N 3.679 122.510 118.700 0.219 0.000 2.396 88 N HA 0.183 4.922 4.740 -0.002 0.000 0.275 88 N C -1.268 174.407 175.510 0.275 0.000 1.218 88 N CA -0.680 52.483 53.050 0.189 0.000 0.812 88 N CB 2.302 40.854 38.487 0.109 0.000 1.592 88 N HN 0.383 nan 8.380 nan 0.000 0.480 89 D N -0.246 120.281 120.400 0.211 0.000 2.368 89 D HA 0.129 4.768 4.640 -0.002 0.000 0.240 89 D C -1.512 174.819 176.300 0.053 0.000 1.169 89 D CA -0.909 53.166 54.000 0.125 0.000 0.906 89 D CB 0.836 41.705 40.800 0.115 0.000 1.187 89 D HN 0.231 nan 8.370 nan 0.000 0.435 90 P HA -0.204 nan 4.420 nan 0.000 0.222 90 P C 0.515 177.621 177.300 -0.323 0.000 1.147 90 P CA 1.233 64.213 63.100 -0.201 0.000 0.790 90 P CB -0.106 31.441 31.700 -0.254 0.000 0.780 91 Y N 0.132 120.493 120.300 0.102 0.000 2.337 91 Y HA -0.013 4.536 4.550 -0.002 0.000 0.293 91 Y C 2.684 178.648 175.900 0.106 0.000 1.123 91 Y CA 1.234 59.380 58.100 0.077 0.000 1.201 91 Y CB -1.741 36.751 38.460 0.054 0.000 1.011 91 Y HN -0.078 nan 8.280 nan 0.000 0.545 92 T N -0.581 114.107 114.554 0.223 0.000 2.896 92 T HA -0.080 4.269 4.350 -0.002 0.000 0.263 92 T C 2.138 176.952 174.700 0.190 0.000 1.050 92 T CA 1.158 63.401 62.100 0.238 0.000 1.140 92 T CB -0.546 68.457 68.868 0.225 0.000 0.877 92 T HN 0.092 nan 8.240 nan 0.000 0.457 93 V N 2.929 122.937 119.914 0.156 0.000 2.332 93 V HA -0.200 3.919 4.120 -0.002 0.000 0.248 93 V C 2.522 178.696 176.094 0.133 0.000 1.055 93 V CA 1.605 64.034 62.300 0.215 0.000 1.038 93 V CB -0.636 31.320 31.823 0.221 0.000 0.651 93 V HN 0.584 nan 8.190 nan 0.000 0.450 94 N N 0.439 119.173 118.700 0.056 0.000 2.135 94 N HA -0.149 4.590 4.740 -0.002 0.000 0.186 94 N C 1.945 177.442 175.510 -0.022 0.000 1.027 94 N CA 1.527 54.554 53.050 -0.038 0.000 0.849 94 N CB 0.003 38.486 38.487 -0.007 0.000 1.002 94 N HN 0.430 nan 8.380 nan 0.000 0.425 95 A N 0.608 123.488 122.820 0.100 0.000 1.892 95 A HA -0.204 4.115 4.320 -0.002 0.000 0.218 95 A C 2.024 179.695 177.584 0.146 0.000 1.188 95 A CA 1.559 53.692 52.037 0.159 0.000 0.631 95 A CB -1.466 17.707 19.000 0.288 0.000 0.822 95 A HN 0.689 nan 8.150 nan 0.000 0.447 96 W N 0.615 121.814 121.300 -0.169 0.000 2.358 96 W HA -0.070 4.588 4.660 -0.003 0.000 0.303 96 W C 2.438 178.737 176.519 -0.367 0.000 1.208 96 W CA 1.841 58.917 57.345 -0.447 0.000 1.274 96 W CB -0.427 28.586 29.460 -0.746 0.000 1.138 96 W HN 0.359 nan 8.180 nan 0.000 0.515 97 A N 0.246 122.731 122.820 -0.558 0.000 1.933 97 A HA -0.199 4.120 4.320 -0.002 0.000 0.218 97 A C 1.921 179.116 177.584 -0.649 0.000 1.175 97 A CA 1.861 53.255 52.037 -1.072 0.000 0.628 97 A CB -0.673 17.495 19.000 -1.387 0.000 0.814 97 A HN 0.335 nan 8.150 nan 0.000 0.444 98 E N -0.051 119.933 120.200 -0.360 0.000 2.047 98 E HA -0.189 4.160 4.350 -0.002 0.000 0.191 98 E C 1.986 178.484 176.600 -0.171 0.000 0.987 98 E CA 1.501 57.773 56.400 -0.212 0.000 0.799 98 E CB -0.367 29.271 29.700 -0.104 0.000 0.752 98 E HN 0.550 nan 8.360 nan 0.000 0.449 99 K N 1.703 122.028 120.400 -0.124 0.000 2.059 99 K HA -0.150 4.169 4.320 -0.002 0.000 0.212 99 K C 1.971 178.503 176.600 -0.113 0.000 1.050 99 K CA 1.407 57.667 56.287 -0.045 0.000 0.927 99 K CB -0.467 32.095 32.500 0.103 0.000 0.714 99 K HN 0.318 nan 8.250 nan 0.000 0.447 100 I N -1.640 118.764 120.570 -0.276 0.000 3.858 100 I HA 0.189 4.358 4.170 -0.002 0.000 0.325 100 I C -0.686 175.297 176.117 -0.222 0.000 1.403 100 I CA -0.297 60.850 61.300 -0.255 0.000 1.169 100 I CB -0.542 37.215 38.000 -0.405 0.000 1.077 100 I HN 0.083 nan 8.210 nan 0.000 0.403 101 Q N 1.489 121.173 119.800 -0.193 0.000 2.388 101 Q HA -0.249 4.090 4.340 -0.002 0.000 0.346 101 Q C 1.146 177.060 176.000 -0.142 0.000 1.319 101 Q CA 0.711 56.428 55.803 -0.144 0.000 1.023 101 Q CB -0.811 27.885 28.738 -0.070 0.000 1.247 101 Q HN 0.847 nan 8.270 nan 0.000 0.411 102 A N -0.523 122.153 122.820 -0.241 0.000 2.252 102 A HA 0.088 4.407 4.320 -0.002 0.000 0.213 102 A C 0.666 178.253 177.584 0.005 0.000 1.188 102 A CA 0.038 52.011 52.037 -0.107 0.000 0.863 102 A CB 0.444 19.403 19.000 -0.069 0.000 0.893 102 A HN 0.270 nan 8.150 nan 0.000 0.495 103 K N 0.234 120.525 120.400 -0.181 0.000 2.202 103 K HA 0.156 4.474 4.320 -0.002 0.000 0.238 103 K C 0.828 177.430 176.600 0.004 0.000 1.070 103 K CA 0.494 56.738 56.287 -0.071 0.000 0.859 103 K CB 0.148 32.548 32.500 -0.168 0.000 1.140 103 K HN 0.320 nan 8.250 nan 0.000 0.515 104 D N -1.805 118.599 120.400 0.006 0.000 2.729 104 D HA -0.317 4.321 4.640 -0.002 0.000 0.190 104 D C 0.594 176.908 176.300 0.024 0.000 1.089 104 D CA 2.122 56.125 54.000 0.004 0.000 1.041 104 D CB -1.064 39.730 40.800 -0.010 0.000 1.112 104 D HN 0.496 nan 8.370 nan 0.000 0.413 105 A N -0.078 122.772 122.820 0.050 0.000 1.984 105 A HA 0.565 4.884 4.320 -0.002 0.000 0.203 105 A C 1.139 178.755 177.584 0.054 0.000 1.292 105 A CA 0.706 52.778 52.037 0.058 0.000 0.782 105 A CB 0.580 19.622 19.000 0.070 0.000 0.924 105 A HN 0.328 nan 8.150 nan 0.000 0.475 106 I N 0.560 121.184 120.570 0.091 0.000 2.545 106 I HA 0.257 4.426 4.170 -0.002 0.000 0.292 106 I C -1.040 175.080 176.117 0.006 0.000 1.040 106 I CA -0.540 60.754 61.300 -0.010 0.000 1.068 106 I CB 2.285 40.225 38.000 -0.099 0.000 1.251 106 I HN 0.156 nan 8.210 nan 0.000 0.424 107 E N 5.168 125.293 120.200 -0.125 0.000 2.180 107 E HA 0.288 4.637 4.350 -0.002 0.000 0.283 107 E C -1.345 175.116 176.600 -0.231 0.000 1.061 107 E CA -0.258 56.073 56.400 -0.114 0.000 0.861 107 E CB 0.735 30.380 29.700 -0.093 0.000 1.056 107 E HN 0.219 nan 8.360 nan 0.000 0.407 108 F N 2.759 122.553 119.950 -0.261 0.000 2.408 108 F HA 0.327 4.854 4.527 -0.000 0.000 0.344 108 F C -0.201 175.423 175.800 -0.292 0.000 1.112 108 F CA -0.349 57.525 58.000 -0.210 0.000 1.096 108 F CB 0.522 39.431 39.000 -0.153 0.000 1.129 108 F HN 0.370 nan 8.300 nan 0.000 0.486 109 Y N 0.398 120.635 120.300 -0.104 0.000 2.570 109 Y HA 0.695 5.244 4.550 -0.001 0.000 0.345 109 Y C 0.527 176.373 175.900 -0.091 0.000 1.014 109 Y CA -1.212 56.796 58.100 -0.153 0.000 1.063 109 Y CB 2.068 40.330 38.460 -0.330 0.000 1.272 109 Y HN 0.653 nan 8.280 nan 0.000 0.477 110 G N -0.208 108.642 108.800 0.084 0.000 2.537 110 G HA2 0.452 4.411 3.960 -0.002 0.000 0.323 110 G HA3 0.452 4.411 3.960 -0.002 0.000 0.323 110 G C -1.510 173.324 174.900 -0.110 0.000 1.207 110 G CA -0.484 44.755 45.100 0.232 0.000 0.976 110 G HN 0.545 nan 8.290 nan 0.000 0.487 111 D N -0.232 120.448 120.400 0.467 0.000 2.968 111 D HA 0.096 4.735 4.640 -0.002 0.000 0.301 111 D C 1.099 177.885 176.300 0.811 0.000 1.226 111 D CA -0.745 53.600 54.000 0.576 0.000 0.746 111 D CB -0.213 40.800 40.800 0.355 0.000 1.278 111 D HN 0.171 nan 8.370 nan 0.000 0.544 112 F N 0.170 120.691 119.950 0.952 0.000 2.192 112 F HA -0.069 4.457 4.527 -0.001 0.000 0.301 112 F C 1.355 177.297 175.800 0.237 0.000 1.079 112 F CA 1.131 59.316 58.000 0.308 0.000 1.303 112 F CB -0.447 38.532 39.000 -0.035 0.000 1.024 112 F HN -0.022 nan 8.300 nan 0.000 0.494 113 D N 0.607 120.604 120.400 -0.672 0.000 2.117 113 D HA 0.008 4.647 4.640 -0.002 0.000 0.197 113 D C 2.377 178.621 176.300 -0.094 0.000 0.987 113 D CA 2.090 55.773 54.000 -0.529 0.000 0.829 113 D CB -0.809 39.806 40.800 -0.307 0.000 0.961 113 D HN 0.559 nan 8.370 nan 0.000 0.460 114 G N -0.291 108.568 108.800 0.098 0.000 2.176 114 G HA2 -0.340 3.619 3.960 -0.002 0.000 0.253 114 G HA3 -0.340 3.619 3.960 -0.002 0.000 0.253 114 G C 1.285 176.275 174.900 0.151 0.000 0.979 114 G CA 1.282 46.477 45.100 0.158 0.000 0.641 114 G HN 0.442 nan 8.290 nan 0.000 0.530 115 S N -0.422 115.349 115.700 0.119 0.000 2.382 115 S HA -0.020 4.448 4.470 -0.002 0.000 0.228 115 S C 1.970 176.630 174.600 0.099 0.000 1.027 115 S CA 1.686 59.938 58.200 0.086 0.000 0.991 115 S CB -0.388 62.863 63.200 0.086 0.000 0.823 115 S HN 1.009 nan 8.310 nan 0.000 0.469 116 F N 3.041 122.994 119.950 0.006 0.000 2.069 116 F HA -0.095 4.431 4.527 -0.002 0.000 0.298 116 F C 2.271 177.972 175.800 -0.165 0.000 1.113 116 F CA 1.979 59.916 58.000 -0.105 0.000 1.214 116 F CB -0.903 37.994 39.000 -0.172 0.000 0.978 116 F HN 0.238 nan 8.300 nan 0.000 0.474 117 H N -0.528 118.500 119.070 -0.071 0.000 2.423 117 H HA -0.068 4.487 4.556 -0.002 0.000 0.297 117 H C 2.209 177.393 175.328 -0.241 0.000 1.075 117 H CA 1.639 57.552 56.048 -0.224 0.000 1.342 117 H CB -0.285 29.462 29.762 -0.026 0.000 1.395 117 H HN 0.238 nan 8.280 nan 0.000 0.530 118 K N 0.641 121.022 120.400 -0.032 0.000 2.097 118 K HA -0.138 4.180 4.320 -0.002 0.000 0.206 118 K C 2.164 178.680 176.600 -0.140 0.000 1.049 118 K CA 1.403 57.650 56.287 -0.066 0.000 0.933 118 K CB 0.031 32.514 32.500 -0.028 0.000 0.717 118 K HN 0.381 nan 8.250 nan 0.000 0.442 119 S N 0.040 115.622 115.700 -0.197 0.000 2.481 119 S HA -0.035 4.433 4.470 -0.002 0.000 0.231 119 S C 1.527 175.945 174.600 -0.302 0.000 0.996 119 S CA 0.558 58.623 58.200 -0.225 0.000 0.942 119 S CB -0.102 62.962 63.200 -0.227 0.000 0.768 119 S HN 0.322 nan 8.310 nan 0.000 0.520 120 L N 0.323 121.307 121.223 -0.398 0.000 2.766 120 L HA 0.386 4.725 4.340 -0.002 0.000 0.242 120 L C 0.104 176.776 176.870 -0.330 0.000 1.136 120 L CA -0.067 54.511 54.840 -0.436 0.000 0.933 120 L CB -0.437 41.208 42.059 -0.689 0.000 1.241 120 L HN 0.212 nan 8.230 nan 0.000 0.522 121 E N 0.954 121.008 120.200 -0.242 0.000 2.389 121 E HA -0.211 4.138 4.350 -0.002 0.000 0.243 121 E C 0.233 176.726 176.600 -0.179 0.000 1.154 121 E CA 0.195 56.493 56.400 -0.170 0.000 0.723 121 E CB -1.426 28.189 29.700 -0.143 0.000 1.261 121 E HN 0.481 nan 8.360 nan 0.000 0.390 122 L N 0.710 121.816 121.223 -0.194 0.000 3.062 122 L HA 0.146 4.485 4.340 -0.002 0.000 0.255 122 L C 0.797 177.637 176.870 -0.049 0.000 1.274 122 L CA 0.101 54.832 54.840 -0.182 0.000 1.047 122 L CB 0.215 42.034 42.059 -0.400 0.000 1.402 122 L HN 0.129 nan 8.230 nan 0.000 0.550 123 T N -3.581 110.950 114.554 -0.039 0.000 2.895 123 T HA 0.558 4.907 4.350 -0.002 0.000 0.283 123 T C -0.159 174.528 174.700 -0.023 0.000 1.014 123 T CA -0.565 61.520 62.100 -0.025 0.000 1.037 123 T CB 2.736 71.597 68.868 -0.012 0.000 1.006 123 T HN -0.014 nan 8.240 nan 0.000 0.468 124 T N 0.820 115.366 114.554 -0.014 0.000 2.900 124 T HA 0.384 4.732 4.350 -0.002 0.000 0.303 124 T C -1.751 172.948 174.700 -0.002 0.000 1.142 124 T CA -0.684 61.413 62.100 -0.005 0.000 1.007 124 T CB 1.833 70.705 68.868 0.006 0.000 1.156 124 T HN 0.768 nan 8.240 nan 0.000 0.490 125 D N 3.290 123.690 120.400 0.000 0.000 2.339 125 D HA 0.252 4.890 4.640 -0.002 0.000 0.241 125 D C 0.252 176.556 176.300 0.007 0.000 1.183 125 D CA -0.226 53.775 54.000 0.003 0.000 0.859 125 D CB 0.338 41.139 40.800 0.002 0.000 1.067 125 D HN 0.479 nan 8.370 nan 0.000 0.484 126 L N 3.261 124.488 121.223 0.008 0.000 3.094 126 L HA 0.156 4.495 4.340 -0.002 0.000 0.254 126 L C 1.550 178.426 176.870 0.011 0.000 1.298 126 L CA -0.254 54.592 54.840 0.011 0.000 1.050 126 L CB 0.220 42.287 42.059 0.012 0.000 1.420 126 L HN 0.230 nan 8.230 nan 0.000 0.548 127 S N 0.690 116.396 115.700 0.010 0.000 2.423 127 S HA -0.104 4.365 4.470 -0.002 0.000 0.231 127 S C 2.227 176.833 174.600 0.011 0.000 1.014 127 S CA 1.180 59.386 58.200 0.010 0.000 0.965 127 S CB 0.180 63.385 63.200 0.009 0.000 0.785 127 S HN 0.610 nan 8.310 nan 0.000 0.495 128 A N 1.340 124.166 122.820 0.011 0.000 1.969 128 A HA 0.120 4.439 4.320 -0.002 0.000 0.218 128 A C 2.123 179.714 177.584 0.013 0.000 1.169 128 A CA 1.447 53.491 52.037 0.011 0.000 0.635 128 A CB -0.919 18.088 19.000 0.011 0.000 0.810 128 A HN 0.509 nan 8.150 nan 0.000 0.445 129 G N -1.523 107.285 108.800 0.014 0.000 2.985 129 G HA2 0.338 4.297 3.960 -0.002 0.000 0.209 129 G HA3 0.338 4.297 3.960 -0.002 0.000 0.209 129 G C 0.641 175.550 174.900 0.015 0.000 1.165 129 G CA 0.444 45.554 45.100 0.016 0.000 0.776 129 G HN 0.671 nan 8.290 nan 0.000 0.541 130 L N -1.920 119.311 121.223 0.014 0.000 4.613 130 L HA -0.137 4.202 4.340 -0.002 0.000 0.409 130 L C -0.147 176.732 176.870 0.015 0.000 1.100 130 L CA 0.004 54.852 54.840 0.014 0.000 1.029 130 L CB -1.955 40.111 42.059 0.013 0.000 2.137 130 L HN 0.146 nan 8.230 nan 0.000 0.713 131 L N -0.555 120.677 121.223 0.014 0.000 2.334 131 L HA 0.728 5.066 4.340 -0.002 0.000 0.276 131 L C 1.411 178.291 176.870 0.015 0.000 1.014 131 L CA -0.043 54.806 54.840 0.015 0.000 0.815 131 L CB 1.503 43.568 42.059 0.010 0.000 1.268 131 L HN 0.040 nan 8.230 nan 0.000 0.428 132 G N 2.255 111.067 108.800 0.019 0.000 2.522 132 G HA2 0.158 4.117 3.960 -0.002 0.000 0.223 132 G HA3 0.158 4.117 3.960 -0.002 0.000 0.223 132 G C 0.262 175.169 174.900 0.013 0.000 1.565 132 G CA -0.593 44.518 45.100 0.018 0.000 1.053 132 G HN 0.332 nan 8.290 nan 0.000 0.547 133 I N 1.718 122.296 120.570 0.012 0.000 2.452 133 I HA 0.296 4.465 4.170 -0.002 0.000 0.287 133 I C 0.447 176.565 176.117 0.001 0.000 1.079 133 I CA 0.167 61.471 61.300 0.005 0.000 1.387 133 I CB 0.366 38.369 38.000 0.005 0.000 1.404 133 I HN 0.317 nan 8.210 nan 0.000 0.522 134 R N 3.705 124.199 120.500 -0.010 0.000 3.018 134 R HA 0.527 4.866 4.340 -0.002 0.000 0.243 134 R C -0.129 176.129 176.300 -0.070 0.000 1.315 134 R CA -0.772 55.308 56.100 -0.033 0.000 1.039 134 R CB 0.928 31.215 30.300 -0.021 0.000 1.315 134 R HN 0.624 nan 8.270 nan 0.000 0.492 135 S N -0.309 115.303 115.700 -0.146 0.000 2.652 135 S HA 0.319 4.788 4.470 -0.002 0.000 0.270 135 S C 0.021 174.638 174.600 0.028 0.000 1.243 135 S CA -0.671 57.419 58.200 -0.183 0.000 0.999 135 S CB 1.179 64.021 63.200 -0.596 0.000 0.973 135 S HN 0.354 nan 8.310 nan 0.000 0.544 136 E N 0.384 120.656 120.200 0.121 0.000 2.351 136 E HA 0.212 4.561 4.350 -0.002 0.000 0.255 136 E C -0.185 176.632 176.600 0.363 0.000 1.188 136 E CA -0.635 55.873 56.400 0.180 0.000 0.940 136 E CB 0.543 30.323 29.700 0.133 0.000 1.094 136 E HN 0.629 nan 8.360 nan 0.000 0.474 137 R N 1.886 122.567 120.500 0.301 0.000 2.202 137 R HA 0.156 4.495 4.340 -0.002 0.000 0.334 137 R C -0.944 175.621 176.300 0.443 0.000 1.036 137 R CA -0.349 55.954 56.100 0.339 0.000 0.878 137 R CB 0.412 30.818 30.300 0.176 0.000 1.067 137 R HN 0.468 nan 8.270 nan 0.000 0.457 138 W N 1.828 123.282 121.300 0.257 0.000 3.038 138 W HA 0.620 5.279 4.660 -0.002 0.000 0.347 138 W C -1.718 174.996 176.519 0.324 0.000 1.219 138 W CA -1.213 56.275 57.345 0.237 0.000 1.142 138 W CB 0.683 30.250 29.460 0.178 0.000 1.484 138 W HN 0.603 nan 8.180 nan 0.000 0.586 139 S N 0.688 116.593 115.700 0.342 0.000 2.550 139 S HA 0.893 5.362 4.470 -0.002 0.000 0.270 139 S C -1.244 173.557 174.600 0.335 0.000 1.145 139 S CA -0.321 57.980 58.200 0.170 0.000 0.852 139 S CB 1.724 65.109 63.200 0.307 0.000 1.119 139 S HN 1.679 nan 8.310 nan 0.000 0.465 140 A N 1.035 124.016 122.820 0.268 0.000 2.605 140 A HA 0.680 4.999 4.320 -0.002 0.000 0.294 140 A C -2.212 175.579 177.584 0.345 0.000 1.062 140 A CA -0.677 51.575 52.037 0.359 0.000 0.682 140 A CB 1.073 20.371 19.000 0.496 0.000 1.278 140 A HN 1.483 nan 8.150 nan 0.000 0.410 141 Y N 1.863 122.274 120.300 0.185 0.000 2.342 141 Y HA 0.603 5.151 4.550 -0.002 0.000 0.338 141 Y C -1.063 174.929 175.900 0.153 0.000 0.965 141 Y CA -1.109 57.087 58.100 0.160 0.000 1.159 141 Y CB 1.424 39.976 38.460 0.153 0.000 1.157 141 Y HN 0.521 nan 8.280 nan 0.000 0.486 142 V N 7.211 127.062 119.914 -0.106 0.000 2.444 142 V HA 0.437 4.556 4.120 -0.002 0.000 0.294 142 V C -0.740 175.213 176.094 -0.234 0.000 1.022 142 V CA -1.022 61.205 62.300 -0.121 0.000 0.850 142 V CB 1.432 33.318 31.823 0.105 0.000 0.992 142 V HN 0.544 nan 8.190 nan 0.000 0.426 143 V N 3.607 123.355 119.914 -0.277 0.000 2.347 143 V HA 0.369 4.488 4.120 -0.002 0.000 0.280 143 V C 0.531 176.582 176.094 -0.070 0.000 1.021 143 V CA -0.257 61.922 62.300 -0.201 0.000 0.847 143 V CB 1.033 32.722 31.823 -0.223 0.000 0.990 143 V HN 1.091 nan 8.190 nan 0.000 0.444 144 D N 4.532 124.925 120.400 -0.012 0.000 2.701 144 D HA -0.193 4.445 4.640 -0.002 0.000 0.235 144 D C 1.279 177.585 176.300 0.010 0.000 1.155 144 D CA 1.947 55.956 54.000 0.015 0.000 0.649 144 D CB -1.043 39.756 40.800 -0.002 0.000 1.050 144 D HN 1.412 nan 8.370 nan 0.000 0.425 145 G N -0.592 108.227 108.800 0.031 0.000 2.205 145 G HA2 -0.356 3.603 3.960 -0.002 0.000 0.261 145 G HA3 -0.356 3.603 3.960 -0.002 0.000 0.261 145 G C 0.346 175.168 174.900 -0.130 0.000 0.980 145 G CA 0.597 45.654 45.100 -0.071 0.000 0.632 145 G HN 0.593 nan 8.290 nan 0.000 0.533 146 K N 0.552 120.897 120.400 -0.092 0.000 2.183 146 K HA 0.545 4.864 4.320 -0.002 0.000 0.274 146 K C 0.111 176.655 176.600 -0.093 0.000 1.009 146 K CA -0.744 55.488 56.287 -0.092 0.000 0.888 146 K CB 2.600 35.062 32.500 -0.064 0.000 1.078 146 K HN 0.010 nan 8.250 nan 0.000 0.459 147 V N 5.333 125.201 119.914 -0.078 0.000 2.397 147 V HA 0.002 4.121 4.120 -0.002 0.000 0.262 147 V C 1.058 177.151 176.094 -0.000 0.000 1.047 147 V CA 0.114 62.393 62.300 -0.034 0.000 1.003 147 V CB 0.397 32.204 31.823 -0.027 0.000 1.037 147 V HN 0.661 nan 8.190 nan 0.000 0.480 148 K N 3.396 123.806 120.400 0.015 0.000 2.262 148 K HA 0.336 4.654 4.320 -0.002 0.000 0.200 148 K C 0.624 177.311 176.600 0.146 0.000 1.049 148 K CA 0.771 57.104 56.287 0.076 0.000 0.979 148 K CB 0.550 33.109 32.500 0.098 0.000 0.773 148 K HN 0.689 nan 8.250 nan 0.000 0.474 149 A N 1.073 124.007 122.820 0.190 0.000 2.459 149 A HA 0.603 4.922 4.320 -0.002 0.000 0.296 149 A C -1.768 175.939 177.584 0.205 0.000 1.039 149 A CA -0.725 51.431 52.037 0.198 0.000 0.698 149 A CB 1.319 20.466 19.000 0.246 0.000 1.261 149 A HN 0.085 nan 8.150 nan 0.000 0.405 150 L N 2.261 123.586 121.223 0.170 0.000 2.410 150 L HA 0.690 5.029 4.340 -0.002 0.000 0.270 150 L C -1.509 175.474 176.870 0.188 0.000 0.983 150 L CA -0.332 54.625 54.840 0.195 0.000 0.822 150 L CB 2.008 44.141 42.059 0.123 0.000 1.285 150 L HN 0.667 nan 8.230 nan 0.000 0.409 151 N N 4.386 123.238 118.700 0.254 0.000 2.461 151 N HA 0.528 5.267 4.740 -0.002 0.000 0.284 151 N C -1.624 174.051 175.510 0.274 0.000 1.049 151 N CA -0.298 52.885 53.050 0.221 0.000 0.889 151 N CB 2.705 41.319 38.487 0.212 0.000 1.365 151 N HN 0.333 nan 8.380 nan 0.000 0.499 152 V N 1.997 122.029 119.914 0.197 0.000 2.407 152 V HA 0.210 4.329 4.120 -0.002 0.000 0.291 152 V C 0.247 176.425 176.094 0.140 0.000 1.018 152 V CA -0.881 61.540 62.300 0.202 0.000 0.842 152 V CB 1.859 33.755 31.823 0.122 0.000 0.996 152 V HN 0.436 nan 8.190 nan 0.000 0.426 153 E N 2.700 122.988 120.200 0.146 0.000 2.437 153 E HA -0.040 4.309 4.350 -0.002 0.000 0.263 153 E C 1.029 177.671 176.600 0.070 0.000 1.030 153 E CA 0.190 56.644 56.400 0.090 0.000 0.934 153 E CB 1.145 30.890 29.700 0.074 0.000 0.943 153 E HN 0.831 nan 8.360 nan 0.000 0.444 154 E N 1.151 121.381 120.200 0.049 0.000 2.152 154 E HA -0.095 4.254 4.350 -0.002 0.000 0.192 154 E C 0.073 176.694 176.600 0.035 0.000 0.983 154 E CA 0.456 56.878 56.400 0.038 0.000 0.818 154 E CB 0.368 30.085 29.700 0.028 0.000 0.758 154 E HN 0.213 nan 8.360 nan 0.000 0.467 155 S N -0.067 115.655 115.700 0.037 0.000 2.594 155 S HA 0.275 4.744 4.470 -0.002 0.000 0.296 155 S C -2.116 172.510 174.600 0.043 0.000 1.124 155 S CA -1.744 56.477 58.200 0.035 0.000 1.011 155 S CB 1.674 64.890 63.200 0.027 0.000 1.016 155 S HN -0.056 nan 8.310 nan 0.000 0.485 156 P HA -0.138 nan 4.420 nan 0.000 0.219 156 P C 1.073 178.404 177.300 0.052 0.000 1.144 156 P CA 1.225 64.363 63.100 0.063 0.000 0.806 156 P CB -0.153 31.584 31.700 0.061 0.000 0.771 157 S N -2.769 112.955 115.700 0.040 0.000 2.558 157 S HA 0.045 4.514 4.470 -0.002 0.000 0.217 157 S C 0.610 175.224 174.600 0.024 0.000 0.975 157 S CA -0.223 57.999 58.200 0.036 0.000 0.912 157 S CB -0.483 62.737 63.200 0.034 0.000 0.776 157 S HN -0.001 nan 8.310 nan 0.000 0.526 158 D N 1.294 121.703 120.400 0.015 0.000 2.225 158 D HA 0.456 5.094 4.640 -0.002 0.000 0.249 158 D C -0.439 175.839 176.300 -0.036 0.000 1.052 158 D CA -0.413 53.587 54.000 0.001 0.000 0.909 158 D CB 1.917 42.722 40.800 0.009 0.000 1.186 158 D HN 0.005 nan 8.370 nan 0.000 0.431 159 V N 2.792 122.675 119.914 -0.051 0.000 2.572 159 V HA 0.135 4.254 4.120 -0.002 0.000 0.274 159 V C 1.136 177.196 176.094 -0.057 0.000 1.075 159 V CA -0.324 61.907 62.300 -0.115 0.000 1.237 159 V CB 0.227 31.974 31.823 -0.126 0.000 1.517 159 V HN 0.417 nan 8.190 nan 0.000 0.616 160 K N 0.925 121.310 120.400 -0.025 0.000 2.202 160 K HA 0.078 4.397 4.320 -0.002 0.000 0.201 160 K C 1.602 178.207 176.600 0.009 0.000 1.051 160 K CA 1.376 57.660 56.287 -0.004 0.000 0.977 160 K CB 0.511 33.015 32.500 0.007 0.000 0.792 160 K HN 0.550 nan 8.250 nan 0.000 0.469 161 V N -2.162 117.768 119.914 0.026 0.000 3.548 161 V HA 0.114 4.232 4.120 -0.002 0.000 0.279 161 V C 1.408 177.559 176.094 0.096 0.000 1.446 161 V CA 0.422 62.756 62.300 0.057 0.000 1.023 161 V CB 0.736 32.602 31.823 0.071 0.000 0.820 161 V HN 0.156 nan 8.190 nan 0.000 0.438 162 S N 0.724 116.483 115.700 0.099 0.000 2.556 162 S HA 0.389 4.858 4.470 -0.002 0.000 0.216 162 S C 1.198 175.971 174.600 0.289 0.000 0.970 162 S CA 0.342 58.669 58.200 0.212 0.000 0.912 162 S CB -0.347 63.000 63.200 0.245 0.000 0.790 162 S HN 0.936 nan 8.310 nan 0.000 0.504 163 G N 0.589 109.456 108.800 0.112 0.000 2.664 163 G HA2 0.478 4.437 3.960 -0.002 0.000 0.242 163 G HA3 0.478 4.437 3.960 -0.002 0.000 0.242 163 G C 1.050 175.837 174.900 -0.189 0.000 1.225 163 G CA -0.261 44.856 45.100 0.030 0.000 0.849 163 G HN 0.434 nan 8.290 nan 0.000 0.581 164 A N 0.529 122.902 122.820 -0.745 0.000 1.902 164 A HA -0.049 4.270 4.320 -0.002 0.000 0.217 164 A C 2.181 179.566 177.584 -0.333 0.000 1.181 164 A CA 2.174 53.602 52.037 -1.015 0.000 0.623 164 A CB -0.445 17.803 19.000 -1.253 0.000 0.818 164 A HN 0.667 nan 8.150 nan 0.000 0.443 165 E N -0.168 119.878 120.200 -0.258 0.000 2.070 165 E HA -0.139 4.210 4.350 -0.002 0.000 0.197 165 E C 2.001 178.533 176.600 -0.113 0.000 1.004 165 E CA 1.951 58.248 56.400 -0.171 0.000 0.805 165 E CB -0.933 28.695 29.700 -0.120 0.000 0.744 165 E HN 0.567 nan 8.360 nan 0.000 0.451 166 T N 0.960 115.477 114.554 -0.062 0.000 2.639 166 T HA -0.134 4.215 4.350 -0.002 0.000 0.261 166 T C 1.911 176.622 174.700 0.019 0.000 1.053 166 T CA 1.163 63.257 62.100 -0.010 0.000 1.158 166 T CB -0.446 68.438 68.868 0.027 0.000 0.863 166 T HN 0.088 nan 8.240 nan 0.000 0.413 167 I N 1.233 121.853 120.570 0.085 0.000 2.248 167 I HA -0.134 4.034 4.170 -0.002 0.000 0.248 167 I C 1.997 178.169 176.117 0.091 0.000 1.107 167 I CA 0.982 62.375 61.300 0.154 0.000 1.373 167 I CB -0.434 37.750 38.000 0.306 0.000 1.055 167 I HN 0.119 nan 8.210 nan 0.000 0.418 168 L N 0.798 122.024 121.223 0.004 0.000 2.046 168 L HA -0.023 4.316 4.340 -0.002 0.000 0.208 168 L C 2.298 179.065 176.870 -0.173 0.000 1.077 168 L CA 2.206 56.914 54.840 -0.221 0.000 0.747 168 L CB -1.619 40.144 42.059 -0.493 0.000 0.896 168 L HN 0.309 nan 8.230 nan 0.000 0.432 169 G N -1.835 106.896 108.800 -0.114 0.000 2.776 169 G HA2 -0.150 3.809 3.960 -0.002 0.000 0.209 169 G HA3 -0.150 3.809 3.960 -0.002 0.000 0.209 169 G C 1.269 176.136 174.900 -0.055 0.000 1.145 169 G CA 0.439 45.488 45.100 -0.085 0.000 0.791 169 G HN 0.580 nan 8.290 nan 0.000 0.530 170 Q N -0.670 119.103 119.800 -0.045 0.000 2.352 170 Q HA 0.303 4.642 4.340 -0.002 0.000 0.212 170 Q C 0.860 176.822 176.000 -0.063 0.000 0.888 170 Q CA -0.258 55.536 55.803 -0.014 0.000 0.934 170 Q CB 0.776 29.541 28.738 0.046 0.000 1.093 170 Q HN 0.434 nan 8.270 nan 0.000 0.523 171 I N 0.000 120.453 120.570 -0.195 0.000 2.984 171 I HA 0.000 4.169 4.170 -0.002 0.000 0.288 171 I CA 0.000 61.072 61.300 -0.380 0.000 1.566 171 I CB 0.000 37.652 38.000 -0.581 0.000 1.214 171 I HN 0.000 nan 8.210 nan 0.000 0.494