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 1nez_1_G DATA FIRST_RESID 4 DATA SEQUENCE APELRIFPKK MDAELGQKVD LVCEVLGSVS QGCSWLFQNS SSKLPQPTFV DATA SEQUENCE VYMASSHNKI TWDEKLNSSK LFSAMRDTNN KYVLTLNKFS KENEGYYFCS DATA SEQUENCE VISNSVMYFS SVVPVLQKVS SA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.384 177.584 -0.333 0.000 1.274 4 A CA 0.000 51.901 52.037 -0.227 0.000 0.836 4 A CB 0.000 18.969 19.000 -0.052 0.000 0.831 5 P HA 0.532 nan 4.420 nan 0.000 0.278 5 P C -0.715 176.376 177.300 -0.348 0.000 1.258 5 P CA -0.150 62.718 63.100 -0.387 0.000 0.811 5 P CB 1.446 32.910 31.700 -0.395 0.000 1.063 6 E N 0.853 120.944 120.200 -0.182 0.000 2.210 6 E HA 0.403 4.753 4.350 -0.000 0.000 0.266 6 E C -1.365 175.188 176.600 -0.079 0.000 0.883 6 E CA -0.812 55.524 56.400 -0.107 0.000 0.761 6 E CB 0.919 30.587 29.700 -0.053 0.000 1.156 6 E HN 0.181 nan 8.360 nan 0.000 0.412 7 L N 5.172 126.357 121.223 -0.062 0.000 2.280 7 L HA 0.416 4.756 4.340 -0.000 0.000 0.287 7 L C -0.092 176.731 176.870 -0.077 0.000 1.023 7 L CA -0.298 54.498 54.840 -0.072 0.000 0.819 7 L CB 1.069 43.083 42.059 -0.075 0.000 1.212 7 L HN 0.505 nan 8.230 nan 0.000 0.420 8 R N 3.690 124.120 120.500 -0.118 0.000 2.514 8 R HA 0.804 5.144 4.340 -0.000 0.000 0.301 8 R C -0.909 175.055 176.300 -0.559 0.000 0.962 8 R CA -0.666 55.313 56.100 -0.200 0.000 0.882 8 R CB 2.052 32.325 30.300 -0.046 0.000 1.143 8 R HN 0.542 nan 8.270 nan 0.000 0.452 9 I N 3.414 123.649 120.570 -0.558 0.000 2.569 9 I HA 0.604 4.774 4.170 -0.000 0.000 0.296 9 I C -1.581 174.157 176.117 -0.631 0.000 1.028 9 I CA -1.215 59.708 61.300 -0.629 0.000 1.082 9 I CB 1.471 39.392 38.000 -0.132 0.000 1.264 9 I HN 0.704 nan 8.210 nan 0.000 0.429 10 F N 6.039 126.088 119.950 0.166 0.000 2.608 10 F HA 0.665 5.192 4.527 0.000 0.000 0.309 10 F C -2.609 173.258 175.800 0.111 0.000 1.103 10 F CA -2.291 55.780 58.000 0.118 0.000 0.954 10 F CB 0.573 39.624 39.000 0.085 0.000 1.267 10 F HN 0.184 nan 8.300 nan 0.000 0.444 11 P HA 0.206 nan 4.420 nan 0.000 0.286 11 P C -0.230 177.171 177.300 0.169 0.000 1.293 11 P CA -0.436 62.791 63.100 0.211 0.000 0.770 11 P CB 1.255 33.024 31.700 0.114 0.000 1.206 12 K N -0.462 120.022 120.400 0.141 0.000 2.296 12 K HA 0.020 4.340 4.320 -0.000 0.000 0.200 12 K C 0.870 177.538 176.600 0.113 0.000 1.048 12 K CA 0.823 57.183 56.287 0.121 0.000 0.966 12 K CB -0.285 32.278 32.500 0.105 0.000 0.754 12 K HN 0.457 nan 8.250 nan 0.000 0.466 13 K N -0.541 119.913 120.400 0.090 0.000 2.615 13 K HA 0.463 4.783 4.320 -0.000 0.000 0.291 13 K C -1.842 174.770 176.600 0.020 0.000 1.017 13 K CA -1.088 55.242 56.287 0.071 0.000 0.882 13 K CB 1.365 33.907 32.500 0.069 0.000 1.522 13 K HN -0.053 nan 8.250 nan 0.000 0.412 14 M N 1.967 121.552 119.600 -0.025 0.000 2.238 14 M HA 0.380 4.860 4.480 -0.000 0.000 0.278 14 M C -2.212 173.996 176.300 -0.153 0.000 1.040 14 M CA -0.536 54.704 55.300 -0.099 0.000 0.969 14 M CB 2.095 34.605 32.600 -0.150 0.000 1.694 14 M HN 0.656 nan 8.290 nan 0.000 0.472 15 D N 4.434 124.743 120.400 -0.150 0.000 2.473 15 D HA 0.605 5.245 4.640 -0.000 0.000 0.226 15 D C -0.894 175.259 176.300 -0.244 0.000 1.089 15 D CA 0.095 53.996 54.000 -0.164 0.000 0.883 15 D CB 1.321 42.068 40.800 -0.088 0.000 1.029 15 D HN 0.769 nan 8.370 nan 0.000 0.517 16 A N 2.813 125.369 122.820 -0.439 0.000 2.306 16 A HA 0.402 4.722 4.320 -0.000 0.000 0.314 16 A C 0.288 177.647 177.584 -0.374 0.000 1.164 16 A CA -0.591 51.105 52.037 -0.570 0.000 0.822 16 A CB 1.291 19.566 19.000 -1.208 0.000 1.130 16 A HN 0.380 nan 8.150 nan 0.000 0.496 17 E N 1.367 121.458 120.200 -0.182 0.000 2.266 17 E HA 0.349 4.699 4.350 -0.000 0.000 0.277 17 E C -0.696 175.973 176.600 0.115 0.000 1.018 17 E CA -0.495 55.891 56.400 -0.022 0.000 0.840 17 E CB 1.173 30.859 29.700 -0.024 0.000 1.082 17 E HN 0.601 nan 8.360 nan 0.000 0.395 18 L N 1.867 123.203 121.223 0.189 0.000 2.578 18 L HA -0.058 4.282 4.340 -0.000 0.000 0.279 18 L C 1.452 178.386 176.870 0.108 0.000 1.227 18 L CA 1.035 56.002 54.840 0.210 0.000 0.900 18 L CB -0.157 41.959 42.059 0.096 0.000 1.144 18 L HN 1.044 nan 8.230 nan 0.000 0.496 19 G N 1.680 110.534 108.800 0.090 0.000 2.217 19 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.246 19 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.246 19 G C 0.201 175.115 174.900 0.023 0.000 0.990 19 G CA 0.350 45.464 45.100 0.024 0.000 0.627 19 G HN 0.748 nan 8.290 nan 0.000 0.522 20 Q N 0.851 120.683 119.800 0.053 0.000 2.312 20 Q HA 0.670 5.010 4.340 -0.000 0.000 0.236 20 Q C -0.007 175.986 176.000 -0.012 0.000 0.965 20 Q CA -0.577 55.226 55.803 0.001 0.000 0.894 20 Q CB 1.004 29.723 28.738 -0.032 0.000 1.225 20 Q HN 0.309 nan 8.270 nan 0.000 0.478 21 K N 0.854 121.226 120.400 -0.046 0.000 2.144 21 K HA 0.463 4.783 4.320 -0.000 0.000 0.270 21 K C -1.010 175.537 176.600 -0.087 0.000 1.005 21 K CA -0.621 55.626 56.287 -0.067 0.000 0.932 21 K CB 1.831 34.294 32.500 -0.061 0.000 1.021 21 K HN 0.517 nan 8.250 nan 0.000 0.462 22 V N 1.969 121.817 119.914 -0.110 0.000 2.733 22 V HA 0.304 4.425 4.120 -0.000 0.000 0.306 22 V C -1.811 174.202 176.094 -0.135 0.000 1.084 22 V CA -0.781 61.438 62.300 -0.135 0.000 0.905 22 V CB 1.990 33.696 31.823 -0.194 0.000 1.010 22 V HN 0.666 nan 8.190 nan 0.000 0.424 23 D N 6.290 126.629 120.400 -0.103 0.000 2.192 23 D HA 0.609 5.249 4.640 -0.000 0.000 0.246 23 D C -0.546 175.702 176.300 -0.087 0.000 1.042 23 D CA 0.052 53.999 54.000 -0.090 0.000 0.847 23 D CB 2.347 43.129 40.800 -0.029 0.000 1.186 23 D HN 0.590 nan 8.370 nan 0.000 0.461 24 L N 1.302 122.428 121.223 -0.163 0.000 2.365 24 L HA 0.570 4.910 4.340 -0.000 0.000 0.273 24 L C -0.542 176.392 176.870 0.108 0.000 1.000 24 L CA -1.017 53.766 54.840 -0.094 0.000 0.819 24 L CB 2.143 43.948 42.059 -0.423 0.000 1.284 24 L HN -0.019 nan 8.230 nan 0.000 0.418 25 V N 1.436 121.592 119.914 0.403 0.000 2.735 25 V HA 0.456 4.576 4.120 -0.000 0.000 0.310 25 V C -0.804 175.532 176.094 0.405 0.000 1.061 25 V CA -0.670 61.945 62.300 0.525 0.000 0.913 25 V CB 2.260 34.446 31.823 0.605 0.000 1.005 25 V HN 0.912 nan 8.190 nan 0.000 0.428 26 C N 4.135 123.664 119.300 0.382 0.000 2.397 26 C HA 0.691 5.151 4.460 -0.000 0.000 0.325 26 C C -0.423 174.660 174.990 0.155 0.000 1.201 26 C CA -0.413 58.624 59.018 0.031 0.000 1.377 26 C CB 0.561 28.147 27.740 -0.257 0.000 2.038 26 C HN 1.068 nan 8.230 nan 0.000 0.457 27 E N 3.945 124.185 120.200 0.067 0.000 2.133 27 E HA 0.518 4.868 4.350 -0.000 0.000 0.274 27 E C -1.112 175.537 176.600 0.081 0.000 0.930 27 E CA -0.403 56.100 56.400 0.172 0.000 0.770 27 E CB 1.705 31.603 29.700 0.330 0.000 1.104 27 E HN 0.699 nan 8.360 nan 0.000 0.403 28 V N 7.330 127.309 119.914 0.107 0.000 2.348 28 V HA 0.351 4.471 4.120 -0.000 0.000 0.270 28 V C -0.861 175.247 176.094 0.023 0.000 1.037 28 V CA -0.419 61.909 62.300 0.047 0.000 0.872 28 V CB 0.444 32.319 31.823 0.086 0.000 1.002 28 V HN 0.657 nan 8.190 nan 0.000 0.464 29 L N 8.282 129.499 121.223 -0.009 0.000 2.272 29 L HA 0.958 5.298 4.340 -0.000 0.000 0.289 29 L C 0.675 177.515 176.870 -0.051 0.000 1.032 29 L CA 0.407 55.239 54.840 -0.014 0.000 0.810 29 L CB 1.032 43.090 42.059 -0.002 0.000 1.205 29 L HN 0.957 nan 8.230 nan 0.000 0.422 30 G N 1.688 110.462 108.800 -0.043 0.000 2.334 30 G HA2 -0.026 3.934 3.960 -0.000 0.000 0.315 30 G HA3 -0.026 3.934 3.960 -0.000 0.000 0.315 30 G C -1.415 173.456 174.900 -0.048 0.000 1.284 30 G CA -0.701 44.362 45.100 -0.062 0.000 0.985 30 G HN 0.448 nan 8.290 nan 0.000 0.504 31 S N -0.251 115.416 115.700 -0.054 0.000 2.448 31 S HA 0.692 5.162 4.470 -0.000 0.000 0.320 31 S C -0.079 174.498 174.600 -0.038 0.000 1.071 31 S CA 0.161 58.341 58.200 -0.033 0.000 1.113 31 S CB 0.354 63.539 63.200 -0.023 0.000 0.972 31 S HN 2.009 nan 8.310 nan 0.000 0.465 32 V N 2.699 122.600 119.914 -0.021 0.000 2.841 32 V HA 0.667 4.787 4.120 -0.000 0.000 0.310 32 V C 0.378 176.482 176.094 0.017 0.000 1.090 32 V CA -0.578 61.714 62.300 -0.013 0.000 0.930 32 V CB 1.588 33.394 31.823 -0.028 0.000 1.014 32 V HN 0.603 nan 8.190 nan 0.000 0.425 33 S N 1.701 117.418 115.700 0.029 0.000 2.486 33 S HA 0.198 4.668 4.470 -0.000 0.000 0.220 33 S C 0.734 175.378 174.600 0.074 0.000 1.011 33 S CA 0.351 58.581 58.200 0.050 0.000 0.921 33 S CB -0.060 63.169 63.200 0.049 0.000 0.785 33 S HN 0.881 nan 8.310 nan 0.000 0.517 34 Q N 0.051 119.895 119.800 0.073 0.000 2.180 34 Q HA 0.532 4.872 4.340 -0.000 0.000 0.241 34 Q C 0.619 176.668 176.000 0.081 0.000 0.970 34 Q CA -0.589 55.287 55.803 0.121 0.000 0.919 34 Q CB 0.775 29.594 28.738 0.134 0.000 1.222 34 Q HN 0.356 nan 8.270 nan 0.000 0.482 35 G N -0.449 108.416 108.800 0.109 0.000 2.553 35 G HA2 0.255 4.215 3.960 -0.000 0.000 0.278 35 G HA3 0.255 4.215 3.960 -0.000 0.000 0.278 35 G C -0.989 173.697 174.900 -0.357 0.000 1.349 35 G CA -0.386 44.546 45.100 -0.281 0.000 1.037 35 G HN 0.652 nan 8.290 nan 0.000 0.508 36 C N -0.537 118.230 119.300 -0.889 0.000 2.376 36 C HA 0.786 5.246 4.460 -0.000 0.000 0.335 36 C C 0.287 174.974 174.990 -0.504 0.000 1.229 36 C CA -0.517 58.006 59.018 -0.825 0.000 1.867 36 C CB 0.534 27.336 27.740 -1.565 0.000 2.319 36 C HN 0.579 nan 8.230 nan 0.000 0.515 37 S N 3.319 118.857 115.700 -0.270 0.000 2.503 37 S HA 0.609 5.079 4.470 -0.000 0.000 0.301 37 S C -1.445 172.954 174.600 -0.335 0.000 1.087 37 S CA -0.247 57.904 58.200 -0.081 0.000 1.042 37 S CB 0.842 64.182 63.200 0.234 0.000 1.043 37 S HN 0.808 nan 8.310 nan 0.000 0.489 38 W N 2.794 123.912 121.300 -0.305 0.000 2.478 38 W HA 0.694 5.354 4.660 -0.000 0.000 0.318 38 W C -0.604 175.679 176.519 -0.393 0.000 1.062 38 W CA -0.519 56.646 57.345 -0.301 0.000 1.210 38 W CB 0.808 30.083 29.460 -0.310 0.000 1.325 38 W HN 0.371 nan 8.180 nan 0.000 0.496 39 L N 3.769 124.883 121.223 -0.181 0.000 2.341 39 L HA 0.758 5.098 4.340 -0.000 0.000 0.254 39 L C -0.757 175.771 176.870 -0.570 0.000 1.040 39 L CA -1.399 53.178 54.840 -0.438 0.000 0.837 39 L CB 1.819 43.442 42.059 -0.727 0.000 1.425 39 L HN 0.410 nan 8.230 nan 0.000 0.414 40 F N -1.287 118.259 119.950 -0.673 0.000 2.703 40 F HA 0.504 5.031 4.527 -0.000 0.000 0.308 40 F C -1.914 173.777 175.800 -0.182 0.000 1.126 40 F CA -0.781 56.867 58.000 -0.587 0.000 0.959 40 F CB 1.524 39.726 39.000 -1.331 0.000 1.297 40 F HN 0.372 nan 8.300 nan 0.000 0.441 41 Q N 3.263 123.006 119.800 -0.094 0.000 2.322 41 Q HA 0.281 4.621 4.340 -0.000 0.000 0.265 41 Q C -0.792 175.234 176.000 0.043 0.000 0.985 41 Q CA -1.117 54.615 55.803 -0.119 0.000 0.849 41 Q CB 1.971 30.797 28.738 0.146 0.000 1.274 41 Q HN 0.766 nan 8.270 nan 0.000 0.449 42 N N 0.753 119.394 118.700 -0.098 0.000 2.416 42 N HA -0.085 4.655 4.740 -0.000 0.000 0.246 42 N C 0.604 176.253 175.510 0.232 0.000 1.260 42 N CA 0.256 53.435 53.050 0.215 0.000 0.897 42 N CB 0.759 39.341 38.487 0.158 0.000 1.110 42 N HN 0.595 nan 8.380 nan 0.000 0.439 43 S N 0.226 116.065 115.700 0.231 0.000 2.406 43 S HA 0.018 4.488 4.470 -0.000 0.000 0.224 43 S C 0.654 175.366 174.600 0.185 0.000 1.030 43 S CA -0.039 58.311 58.200 0.251 0.000 0.958 43 S CB -0.299 62.981 63.200 0.135 0.000 0.811 43 S HN 0.489 nan 8.310 nan 0.000 0.489 44 S N 2.145 117.926 115.700 0.135 0.000 3.363 44 S HA 0.627 5.097 4.470 -0.000 0.000 0.267 44 S C -0.408 174.241 174.600 0.081 0.000 1.288 44 S CA -0.304 57.955 58.200 0.098 0.000 0.948 44 S CB -0.130 63.117 63.200 0.079 0.000 1.397 44 S HN 0.570 nan 8.310 nan 0.000 0.493 45 S N 2.063 117.810 115.700 0.078 0.000 2.602 45 S HA 0.288 4.758 4.470 -0.000 0.000 0.301 45 S C 0.318 174.946 174.600 0.046 0.000 1.091 45 S CA -0.803 57.429 58.200 0.053 0.000 0.895 45 S CB 0.645 63.872 63.200 0.045 0.000 1.090 45 S HN 0.434 nan 8.310 nan 0.000 0.449 46 K N 2.622 123.040 120.400 0.030 0.000 1.968 46 K HA 0.188 4.508 4.320 -0.000 0.000 0.215 46 K C 0.345 176.950 176.600 0.008 0.000 1.040 46 K CA 0.905 57.204 56.287 0.020 0.000 0.959 46 K CB -0.289 32.218 32.500 0.013 0.000 0.740 46 K HN 0.626 nan 8.250 nan 0.000 0.443 47 L N 4.577 125.800 121.223 0.000 0.000 2.678 47 L HA 0.043 4.383 4.340 -0.000 0.000 0.276 47 L C -1.846 175.016 176.870 -0.014 0.000 1.142 47 L CA -1.124 53.710 54.840 -0.011 0.000 0.961 47 L CB -0.131 41.920 42.059 -0.012 0.000 1.291 47 L HN 0.165 nan 8.230 nan 0.000 0.476 48 P HA -0.088 nan 4.420 nan 0.000 0.238 48 P C -0.260 177.018 177.300 -0.037 0.000 1.679 48 P CA 0.147 63.232 63.100 -0.024 0.000 1.080 48 P CB 0.030 31.705 31.700 -0.042 0.000 1.961 49 Q N 2.951 122.726 119.800 -0.041 0.000 2.294 49 Q HA 0.284 4.624 4.340 -0.000 0.000 0.257 49 Q C -2.209 173.747 176.000 -0.074 0.000 0.955 49 Q CA -2.186 53.589 55.803 -0.047 0.000 0.936 49 Q CB 0.648 29.361 28.738 -0.041 0.000 1.188 49 Q HN 0.232 nan 8.270 nan 0.000 0.420 50 P HA 0.031 nan 4.420 nan 0.000 0.269 50 P C -1.216 176.003 177.300 -0.135 0.000 1.215 50 P CA 0.006 63.074 63.100 -0.053 0.000 0.780 50 P CB 0.777 32.543 31.700 0.109 0.000 0.898 51 T N 2.631 117.005 114.554 -0.300 0.000 2.786 51 T HA 0.347 4.697 4.350 -0.000 0.000 0.283 51 T C -0.536 174.134 174.700 -0.049 0.000 0.992 51 T CA -0.251 61.706 62.100 -0.237 0.000 0.954 51 T CB 0.027 68.557 68.868 -0.563 0.000 0.934 51 T HN 0.165 nan 8.240 nan 0.000 0.440 52 F N 4.099 124.020 119.950 -0.048 0.000 2.484 52 F HA 0.363 4.890 4.527 -0.000 0.000 0.360 52 F C 0.741 176.583 175.800 0.069 0.000 1.101 52 F CA -0.002 58.000 58.000 0.003 0.000 1.251 52 F CB 0.614 39.625 39.000 0.018 0.000 1.132 52 F HN 0.346 nan 8.300 nan 0.000 0.570 53 V N 4.992 124.511 119.914 -0.658 0.000 2.721 53 V HA 0.195 4.315 4.120 -0.000 0.000 0.236 53 V C -0.140 175.511 176.094 -0.737 0.000 1.116 53 V CA 0.780 62.797 62.300 -0.471 0.000 1.148 53 V CB 0.507 32.069 31.823 -0.434 0.000 0.886 53 V HN 0.626 nan 8.190 nan 0.000 0.490 54 V N -1.401 117.796 119.914 -1.195 0.000 3.242 54 V HA 0.501 4.621 4.120 -0.000 0.000 0.298 54 V C -1.690 174.082 176.094 -0.536 0.000 1.352 54 V CA -0.973 60.792 62.300 -0.892 0.000 1.052 54 V CB 2.208 33.420 31.823 -1.018 0.000 1.101 54 V HN 0.287 nan 8.190 nan 0.000 0.446 55 Y N 1.967 122.141 120.300 -0.209 0.000 2.442 55 Y HA 0.845 5.395 4.550 -0.000 0.000 0.344 55 Y C -0.924 174.905 175.900 -0.118 0.000 0.976 55 Y CA -1.030 57.054 58.100 -0.026 0.000 1.040 55 Y CB 2.251 40.852 38.460 0.235 0.000 1.228 55 Y HN 0.712 nan 8.280 nan 0.000 0.451 56 M N 5.936 125.027 119.600 -0.848 0.000 2.253 56 M HA 0.636 5.116 4.480 -0.000 0.000 0.314 56 M C -0.265 175.446 176.300 -0.983 0.000 1.019 56 M CA -0.968 53.947 55.300 -0.640 0.000 0.932 56 M CB 1.906 34.395 32.600 -0.185 0.000 1.606 56 M HN 0.867 nan 8.290 nan 0.000 0.430 57 A N 1.662 124.070 122.820 -0.686 0.000 2.425 57 A HA 0.295 4.615 4.320 -0.000 0.000 0.242 57 A C 0.943 178.332 177.584 -0.325 0.000 1.077 57 A CA 0.125 51.839 52.037 -0.539 0.000 0.781 57 A CB 0.619 19.228 19.000 -0.652 0.000 1.020 57 A HN 0.916 nan 8.150 nan 0.000 0.494 58 S N -0.249 115.339 115.700 -0.187 0.000 2.452 58 S HA -0.082 4.388 4.470 -0.000 0.000 0.225 58 S C 1.928 176.500 174.600 -0.046 0.000 1.057 58 S CA 1.262 59.450 58.200 -0.019 0.000 0.949 58 S CB -0.460 62.779 63.200 0.066 0.000 0.836 58 S HN 1.280 nan 8.310 nan 0.000 0.518 59 S N 1.365 117.055 115.700 -0.017 0.000 2.527 59 S HA 0.118 4.588 4.470 -0.000 0.000 0.222 59 S C 0.595 175.279 174.600 0.140 0.000 0.985 59 S CA -0.182 58.072 58.200 0.089 0.000 0.921 59 S CB -0.523 62.787 63.200 0.183 0.000 0.772 59 S HN 0.841 nan 8.310 nan 0.000 0.529 60 H N -0.757 118.336 119.070 0.038 0.000 2.933 60 H HA 0.479 5.035 4.556 -0.000 0.000 0.310 60 H C -1.715 173.633 175.328 0.033 0.000 1.351 60 H CA -1.037 55.032 56.048 0.034 0.000 1.137 60 H CB 0.249 30.036 29.762 0.042 0.000 1.853 60 H HN 0.032 nan 8.280 nan 0.000 0.539 61 N N 1.092 119.849 118.700 0.095 0.000 2.527 61 N HA 0.201 4.941 4.740 -0.000 0.000 0.236 61 N C -1.145 174.428 175.510 0.105 0.000 0.999 61 N CA -0.092 52.977 53.050 0.033 0.000 0.935 61 N CB 0.496 39.016 38.487 0.054 0.000 1.132 61 N HN 0.587 nan 8.380 nan 0.000 0.511 62 K N 4.156 124.574 120.400 0.030 0.000 2.571 62 K HA 0.392 4.712 4.320 -0.000 0.000 0.252 62 K C -1.553 175.072 176.600 0.041 0.000 0.956 62 K CA -0.507 55.850 56.287 0.117 0.000 0.822 62 K CB 1.215 33.889 32.500 0.289 0.000 1.286 62 K HN 0.327 nan 8.250 nan 0.000 0.439 63 I N 2.877 123.488 120.570 0.068 0.000 2.433 63 I HA 0.345 4.515 4.170 -0.000 0.000 0.292 63 I C -0.656 175.499 176.117 0.064 0.000 1.001 63 I CA -0.894 60.397 61.300 -0.014 0.000 1.119 63 I CB 2.399 40.369 38.000 -0.050 0.000 1.289 63 I HN 0.538 nan 8.210 nan 0.000 0.438 64 T N 4.157 118.746 114.554 0.060 0.000 2.809 64 T HA 0.386 4.736 4.350 -0.000 0.000 0.284 64 T C -0.991 173.812 174.700 0.171 0.000 0.992 64 T CA -0.469 61.747 62.100 0.193 0.000 0.957 64 T CB 0.633 69.664 68.868 0.272 0.000 0.942 64 T HN 0.311 nan 8.240 nan 0.000 0.439 65 W N 1.530 122.977 121.300 0.245 0.000 2.509 65 W HA 0.432 5.092 4.660 -0.000 0.000 0.351 65 W C 0.436 177.137 176.519 0.303 0.000 1.107 65 W CA -0.822 56.659 57.345 0.226 0.000 1.264 65 W CB 0.524 30.064 29.460 0.132 0.000 1.312 65 W HN 0.597 nan 8.180 nan 0.000 0.608 66 D N 1.002 121.761 120.400 0.599 0.000 2.401 66 D HA -0.028 4.612 4.640 -0.000 0.000 0.254 66 D C 0.325 176.826 176.300 0.335 0.000 1.192 66 D CA 0.612 54.907 54.000 0.492 0.000 0.885 66 D CB 0.858 41.916 40.800 0.429 0.000 1.147 66 D HN 0.496 nan 8.370 nan 0.000 0.478 67 E N 2.287 122.633 120.200 0.243 0.000 2.476 67 E HA 0.037 4.387 4.350 -0.000 0.000 0.196 67 E C 1.190 177.865 176.600 0.125 0.000 1.029 67 E CA -0.103 56.398 56.400 0.169 0.000 0.896 67 E CB 0.455 30.238 29.700 0.139 0.000 1.012 67 E HN 0.472 nan 8.360 nan 0.000 0.475 68 K N 0.248 120.730 120.400 0.136 0.000 2.044 68 K HA 0.028 4.348 4.320 -0.000 0.000 0.204 68 K C 1.501 178.162 176.600 0.100 0.000 1.049 68 K CA 0.865 57.214 56.287 0.103 0.000 0.945 68 K CB 0.253 32.814 32.500 0.102 0.000 0.724 68 K HN 0.117 nan 8.250 nan 0.000 0.440 69 L N 0.510 121.811 121.223 0.130 0.000 2.640 69 L HA 0.148 4.488 4.340 -0.000 0.000 0.230 69 L C -0.289 176.644 176.870 0.106 0.000 1.123 69 L CA -0.301 54.611 54.840 0.120 0.000 0.900 69 L CB -0.084 42.071 42.059 0.161 0.000 1.146 69 L HN 0.174 nan 8.230 nan 0.000 0.484 70 N N 0.556 119.321 118.700 0.108 0.000 2.714 70 N HA -0.177 4.563 4.740 -0.000 0.000 0.253 70 N C 0.989 176.522 175.510 0.039 0.000 1.024 70 N CA 0.833 53.919 53.050 0.061 0.000 0.726 70 N CB -0.927 37.569 38.487 0.016 0.000 0.908 70 N HN 0.188 nan 8.380 nan 0.000 0.542 71 S N -1.094 114.690 115.700 0.140 0.000 2.469 71 S HA -0.137 4.333 4.470 -0.000 0.000 0.238 71 S C 1.913 176.407 174.600 -0.176 0.000 0.998 71 S CA 1.044 59.365 58.200 0.202 0.000 0.957 71 S CB -0.016 63.419 63.200 0.391 0.000 0.764 71 S HN 0.743 nan 8.310 nan 0.000 0.514 72 S N 1.799 117.106 115.700 -0.656 0.000 2.447 72 S HA -0.014 4.456 4.470 -0.000 0.000 0.233 72 S C 1.494 175.660 174.600 -0.724 0.000 1.006 72 S CA 0.579 57.830 58.200 -1.581 0.000 0.957 72 S CB -0.275 61.995 63.200 -1.552 0.000 0.773 72 S HN 0.487 nan 8.310 nan 0.000 0.507 73 K N 0.695 120.878 120.400 -0.362 0.000 2.296 73 K HA 0.221 4.541 4.320 -0.000 0.000 0.200 73 K C 1.429 177.926 176.600 -0.173 0.000 1.048 73 K CA 0.837 56.997 56.287 -0.212 0.000 0.966 73 K CB -0.192 32.230 32.500 -0.129 0.000 0.754 73 K HN 0.426 nan 8.250 nan 0.000 0.466 74 L N -0.738 120.398 121.223 -0.145 0.000 2.701 74 L HA 0.271 4.611 4.340 -0.000 0.000 0.238 74 L C 0.020 176.706 176.870 -0.307 0.000 1.106 74 L CA -0.176 54.535 54.840 -0.214 0.000 0.898 74 L CB 0.358 42.264 42.059 -0.255 0.000 1.188 74 L HN -0.062 nan 8.230 nan 0.000 0.508 75 F N -1.132 118.726 119.950 -0.153 0.000 2.611 75 F HA 0.518 5.045 4.527 -0.000 0.000 0.324 75 F C 0.196 176.011 175.800 0.025 0.000 1.061 75 F CA -0.709 57.284 58.000 -0.012 0.000 0.954 75 F CB 2.042 41.177 39.000 0.225 0.000 1.301 75 F HN -0.370 nan 8.300 nan 0.000 0.482 76 S N 0.461 116.389 115.700 0.381 0.000 2.542 76 S HA 0.895 5.365 4.470 -0.000 0.000 0.293 76 S C -1.203 173.618 174.600 0.368 0.000 1.089 76 S CA -0.750 57.648 58.200 0.329 0.000 0.961 76 S CB 1.890 65.180 63.200 0.150 0.000 1.062 76 S HN 0.776 nan 8.310 nan 0.000 0.483 77 A N 3.481 126.511 122.820 0.350 0.000 2.422 77 A HA 0.878 5.198 4.320 -0.000 0.000 0.302 77 A C -0.620 177.030 177.584 0.110 0.000 1.041 77 A CA -0.798 51.319 52.037 0.134 0.000 0.708 77 A CB 1.137 20.072 19.000 -0.110 0.000 1.257 77 A HN 0.846 nan 8.150 nan 0.000 0.414 78 M N 1.343 120.998 119.600 0.092 0.000 2.622 78 M HA 0.774 5.254 4.480 -0.000 0.000 0.276 78 M C -1.104 175.237 176.300 0.068 0.000 1.265 78 M CA -0.716 54.628 55.300 0.072 0.000 0.850 78 M CB 2.177 34.811 32.600 0.056 0.000 1.720 78 M HN 0.803 nan 8.290 nan 0.000 0.465 79 R N 1.308 121.800 120.500 -0.013 0.000 2.668 79 R HA 0.443 4.783 4.340 -0.000 0.000 0.272 79 R C -2.093 174.103 176.300 -0.173 0.000 1.019 79 R CA -0.281 55.716 56.100 -0.171 0.000 0.894 79 R CB 2.413 32.546 30.300 -0.277 0.000 1.228 79 R HN 1.008 nan 8.270 nan 0.000 0.460 80 D N 1.542 121.810 120.400 -0.221 0.000 2.384 80 D HA 0.068 4.708 4.640 -0.000 0.000 0.250 80 D C 0.567 176.761 176.300 -0.177 0.000 1.029 80 D CA -0.221 53.692 54.000 -0.146 0.000 0.990 80 D CB 1.986 42.728 40.800 -0.096 0.000 1.175 80 D HN 0.647 nan 8.370 nan 0.000 0.532 81 T N -1.467 113.021 114.554 -0.111 0.000 3.077 81 T HA -0.102 4.248 4.350 -0.000 0.000 0.269 81 T C 0.676 175.321 174.700 -0.092 0.000 1.146 81 T CA 0.492 62.536 62.100 -0.093 0.000 1.091 81 T CB -0.367 68.469 68.868 -0.053 0.000 0.892 81 T HN 0.322 nan 8.240 nan 0.000 0.533 82 N N 2.023 120.661 118.700 -0.103 0.000 2.380 82 N HA 0.202 4.942 4.740 -0.000 0.000 0.255 82 N C -0.449 175.001 175.510 -0.100 0.000 1.158 82 N CA -0.177 52.826 53.050 -0.077 0.000 0.878 82 N CB -0.298 38.159 38.487 -0.049 0.000 1.138 82 N HN 0.537 nan 8.380 nan 0.000 0.509 83 N N 0.352 118.938 118.700 -0.190 0.000 2.740 83 N HA -0.206 4.534 4.740 -0.000 0.000 0.248 83 N C -0.969 174.404 175.510 -0.229 0.000 1.062 83 N CA 0.758 53.658 53.050 -0.251 0.000 0.704 83 N CB -0.697 37.771 38.487 -0.032 0.000 0.968 83 N HN 0.250 nan 8.380 nan 0.000 0.547 84 K N 1.273 121.487 120.400 -0.310 0.000 2.394 84 K HA 0.320 4.640 4.320 -0.000 0.000 0.260 84 K C -1.134 175.344 176.600 -0.203 0.000 0.967 84 K CA -0.497 55.740 56.287 -0.083 0.000 0.855 84 K CB 0.913 33.426 32.500 0.022 0.000 1.101 84 K HN 0.068 nan 8.250 nan 0.000 0.433 85 Y N 1.024 121.397 120.300 0.122 0.000 2.341 85 Y HA 0.356 4.906 4.550 0.000 0.000 0.337 85 Y C 0.168 176.261 175.900 0.322 0.000 1.014 85 Y CA -0.954 57.248 58.100 0.170 0.000 1.111 85 Y CB 1.516 40.048 38.460 0.120 0.000 1.194 85 Y HN 0.121 nan 8.280 nan 0.000 0.462 86 V N 4.944 125.068 119.914 0.351 0.000 2.555 86 V HA 0.453 4.573 4.120 -0.000 0.000 0.302 86 V C -1.018 175.101 176.094 0.041 0.000 1.038 86 V CA -0.831 61.600 62.300 0.218 0.000 0.887 86 V CB 1.935 33.826 31.823 0.114 0.000 0.991 86 V HN 0.553 nan 8.190 nan 0.000 0.434 87 L N 4.684 125.744 121.223 -0.272 0.000 2.372 87 L HA 0.775 5.115 4.340 -0.000 0.000 0.274 87 L C -0.084 176.631 176.870 -0.258 0.000 0.988 87 L CA 0.181 54.719 54.840 -0.504 0.000 0.833 87 L CB 2.030 43.209 42.059 -1.465 0.000 1.236 87 L HN 0.829 nan 8.230 nan 0.000 0.410 88 T N 4.140 118.680 114.554 -0.023 0.000 2.786 88 T HA 0.575 4.925 4.350 -0.000 0.000 0.283 88 T C -0.437 174.283 174.700 0.033 0.000 0.992 88 T CA -0.592 61.498 62.100 -0.016 0.000 0.954 88 T CB 0.676 69.531 68.868 -0.022 0.000 0.934 88 T HN 0.417 nan 8.240 nan 0.000 0.440 89 L N 5.508 126.666 121.223 -0.108 0.000 2.385 89 L HA 0.347 4.687 4.340 -0.000 0.000 0.281 89 L C 1.511 178.220 176.870 -0.268 0.000 1.106 89 L CA 0.243 54.834 54.840 -0.416 0.000 0.856 89 L CB -0.072 41.772 42.059 -0.358 0.000 1.186 89 L HN 0.771 nan 8.230 nan 0.000 0.453 90 N N 2.111 120.641 118.700 -0.283 0.000 2.244 90 N HA -0.084 4.656 4.740 -0.000 0.000 0.183 90 N C 0.297 175.723 175.510 -0.140 0.000 1.016 90 N CA 1.024 53.974 53.050 -0.166 0.000 0.866 90 N CB 0.146 38.547 38.487 -0.143 0.000 0.980 90 N HN 0.418 nan 8.380 nan 0.000 0.430 91 K N 0.432 120.729 120.400 -0.172 0.000 2.761 91 K HA 0.092 4.412 4.320 -0.000 0.000 0.257 91 K C -1.568 174.965 176.600 -0.111 0.000 1.053 91 K CA -0.474 55.748 56.287 -0.109 0.000 1.035 91 K CB 0.358 32.789 32.500 -0.115 0.000 1.267 91 K HN -0.116 nan 8.250 nan 0.000 0.505 92 F N 3.343 123.185 119.950 -0.181 0.000 2.608 92 F HA 0.080 4.607 4.527 -0.000 0.000 0.380 92 F C 0.142 175.863 175.800 -0.131 0.000 1.083 92 F CA 0.959 58.855 58.000 -0.174 0.000 1.266 92 F CB 0.568 39.482 39.000 -0.144 0.000 1.076 92 F HN 0.440 nan 8.300 nan 0.000 0.574 93 S N 4.721 119.825 115.700 -0.995 0.000 2.595 93 S HA 0.373 4.843 4.470 -0.000 0.000 0.281 93 S C 0.491 174.532 174.600 -0.932 0.000 1.117 93 S CA -0.874 56.889 58.200 -0.728 0.000 0.873 93 S CB 1.858 64.829 63.200 -0.381 0.000 1.108 93 S HN 0.644 nan 8.310 nan 0.000 0.477 94 K N 0.981 121.079 120.400 -0.505 0.000 2.113 94 K HA -0.085 4.235 4.320 -0.000 0.000 0.208 94 K C 1.381 177.842 176.600 -0.232 0.000 1.047 94 K CA 2.025 58.124 56.287 -0.312 0.000 0.928 94 K CB -0.620 31.804 32.500 -0.128 0.000 0.716 94 K HN 0.704 nan 8.250 nan 0.000 0.446 95 E N 0.096 120.170 120.200 -0.209 0.000 2.409 95 E HA -0.040 4.310 4.350 -0.000 0.000 0.198 95 E C 0.737 177.294 176.600 -0.072 0.000 1.024 95 E CA 0.642 56.989 56.400 -0.089 0.000 0.861 95 E CB -0.072 29.591 29.700 -0.061 0.000 0.788 95 E HN 0.356 nan 8.360 nan 0.000 0.521 96 N N 0.414 118.965 118.700 -0.248 0.000 2.236 96 N HA -0.034 4.706 4.740 -0.000 0.000 0.196 96 N C -0.028 175.460 175.510 -0.037 0.000 1.114 96 N CA 0.020 52.943 53.050 -0.212 0.000 0.859 96 N CB 0.408 38.728 38.487 -0.277 0.000 0.982 96 N HN 0.263 nan 8.380 nan 0.000 0.493 97 E N 0.748 120.949 120.200 0.001 0.000 2.376 97 E HA 0.334 4.684 4.350 -0.000 0.000 0.266 97 E C 0.112 176.866 176.600 0.256 0.000 1.009 97 E CA -0.091 56.464 56.400 0.258 0.000 0.902 97 E CB 0.398 30.227 29.700 0.216 0.000 0.972 97 E HN 0.291 nan 8.360 nan 0.000 0.439 98 G N 2.996 111.946 108.800 0.251 0.000 2.340 98 G HA2 0.143 4.103 3.960 -0.000 0.000 0.299 98 G HA3 0.143 4.103 3.960 -0.000 0.000 0.299 98 G C -2.004 172.923 174.900 0.045 0.000 1.291 98 G CA -0.893 44.327 45.100 0.199 0.000 0.841 98 G HN 0.403 nan 8.290 nan 0.000 0.500 99 Y N 0.641 121.184 120.300 0.405 0.000 2.417 99 Y HA 0.607 5.157 4.550 -0.000 0.000 0.336 99 Y C -0.351 175.827 175.900 0.464 0.000 0.961 99 Y CA -0.536 57.803 58.100 0.399 0.000 1.215 99 Y CB 0.928 39.556 38.460 0.280 0.000 1.120 99 Y HN 0.404 nan 8.280 nan 0.000 0.499 100 Y N 3.976 124.556 120.300 0.465 0.000 2.335 100 Y HA 0.584 5.134 4.550 -0.000 0.000 0.323 100 Y C -0.214 176.006 175.900 0.533 0.000 1.224 100 Y CA -1.273 57.077 58.100 0.417 0.000 1.241 100 Y CB 0.969 39.603 38.460 0.291 0.000 1.235 100 Y HN 0.473 nan 8.280 nan 0.000 0.492 101 F N -0.910 119.320 119.950 0.466 0.000 2.719 101 F HA 0.658 5.185 4.527 -0.000 0.000 0.309 101 F C -1.159 174.712 175.800 0.119 0.000 1.138 101 F CA -2.043 56.121 58.000 0.274 0.000 0.943 101 F CB 0.110 39.215 39.000 0.174 0.000 1.304 101 F HN 0.586 nan 8.300 nan 0.000 0.445 102 C N 0.180 119.459 119.300 -0.035 0.000 2.401 102 C HA 0.937 5.397 4.460 -0.000 0.000 0.356 102 C C -0.164 174.793 174.990 -0.055 0.000 1.192 102 C CA -0.688 58.049 59.018 -0.470 0.000 2.028 102 C CB 1.114 28.201 27.740 -1.090 0.000 2.344 102 C HN 1.126 nan 8.230 nan 0.000 0.525 103 S N -0.202 115.406 115.700 -0.153 0.000 2.536 103 S HA 0.800 5.270 4.470 -0.000 0.000 0.271 103 S C -0.959 173.557 174.600 -0.139 0.000 1.134 103 S CA -0.195 57.973 58.200 -0.052 0.000 0.897 103 S CB 1.484 64.766 63.200 0.136 0.000 1.094 103 S HN 2.219 nan 8.310 nan 0.000 0.473 104 V N 2.198 122.034 119.914 -0.129 0.000 2.925 104 V HA 0.743 4.863 4.120 -0.000 0.000 0.311 104 V C -1.114 174.974 176.094 -0.010 0.000 1.104 104 V CA -0.818 61.437 62.300 -0.074 0.000 0.954 104 V CB 1.617 33.384 31.823 -0.094 0.000 1.022 104 V HN 0.862 nan 8.190 nan 0.000 0.427 105 I N 3.154 123.733 120.570 0.015 0.000 2.378 105 I HA 0.668 4.838 4.170 -0.000 0.000 0.291 105 I C -0.072 176.090 176.117 0.074 0.000 0.992 105 I CA -0.205 61.114 61.300 0.032 0.000 1.154 105 I CB 1.927 39.916 38.000 -0.018 0.000 1.315 105 I HN 0.848 nan 8.210 nan 0.000 0.448 106 S N 5.156 120.947 115.700 0.152 0.000 2.672 106 S HA 0.373 4.843 4.470 -0.000 0.000 0.291 106 S C -0.328 174.351 174.600 0.132 0.000 1.145 106 S CA -0.561 57.710 58.200 0.119 0.000 1.013 106 S CB 0.397 63.636 63.200 0.064 0.000 1.017 106 S HN 0.784 nan 8.310 nan 0.000 0.487 107 N N 3.306 122.045 118.700 0.064 0.000 2.714 107 N HA -0.178 4.562 4.740 -0.000 0.000 0.253 107 N C 0.273 175.799 175.510 0.027 0.000 1.024 107 N CA 0.705 53.781 53.050 0.044 0.000 0.726 107 N CB -1.248 37.270 38.487 0.051 0.000 0.908 107 N HN 0.716 nan 8.380 nan 0.000 0.542 108 S N -3.388 112.316 115.700 0.007 0.000 3.127 108 S HA -0.194 4.276 4.470 -0.000 0.000 0.281 108 S C 0.156 174.717 174.600 -0.065 0.000 1.293 108 S CA 1.131 59.316 58.200 -0.025 0.000 1.156 108 S CB -0.685 62.501 63.200 -0.024 0.000 1.389 108 S HN 0.421 nan 8.310 nan 0.000 0.672 109 V N 2.369 122.235 119.914 -0.080 0.000 2.435 109 V HA 0.436 4.556 4.120 -0.000 0.000 0.290 109 V C 0.332 176.208 176.094 -0.363 0.000 1.030 109 V CA -0.299 61.842 62.300 -0.265 0.000 0.881 109 V CB 1.642 33.222 31.823 -0.406 0.000 0.983 109 V HN 0.372 nan 8.190 nan 0.000 0.445 110 M N 5.281 124.632 119.600 -0.415 0.000 2.120 110 M HA 0.434 4.914 4.480 -0.000 0.000 0.354 110 M C -1.288 174.516 176.300 -0.826 0.000 1.287 110 M CA 0.027 55.037 55.300 -0.484 0.000 1.103 110 M CB 0.552 32.912 32.600 -0.400 0.000 1.623 110 M HN 0.547 nan 8.290 nan 0.000 0.471 111 Y N 2.568 122.515 120.300 -0.589 0.000 2.409 111 Y HA 0.573 5.123 4.550 0.000 0.000 0.339 111 Y C -0.691 174.775 175.900 -0.723 0.000 1.033 111 Y CA -0.440 57.352 58.100 -0.513 0.000 1.094 111 Y CB 1.291 39.602 38.460 -0.248 0.000 1.210 111 Y HN 0.459 nan 8.280 nan 0.000 0.456 112 F N 0.628 120.643 119.950 0.108 0.000 2.522 112 F HA 0.522 5.049 4.527 -0.000 0.000 0.324 112 F C 0.450 176.275 175.800 0.042 0.000 1.077 112 F CA -1.016 57.025 58.000 0.067 0.000 0.944 112 F CB 1.828 40.814 39.000 -0.024 0.000 1.175 112 F HN 0.489 nan 8.300 nan 0.000 0.468 113 S N 0.529 116.368 115.700 0.231 0.000 2.652 113 S HA 0.479 4.949 4.470 -0.000 0.000 0.267 113 S C 0.007 174.685 174.600 0.131 0.000 1.201 113 S CA -0.881 57.386 58.200 0.112 0.000 0.996 113 S CB 0.778 64.000 63.200 0.036 0.000 1.054 113 S HN 0.524 nan 8.310 nan 0.000 0.561 114 S N -0.205 115.548 115.700 0.088 0.000 2.600 114 S HA 0.351 4.821 4.470 -0.000 0.000 0.265 114 S C -0.232 174.458 174.600 0.149 0.000 1.325 114 S CA -0.759 57.490 58.200 0.082 0.000 1.002 114 S CB 0.584 63.827 63.200 0.070 0.000 0.921 114 S HN 0.578 nan 8.310 nan 0.000 0.554 115 V N 2.422 122.413 119.914 0.128 0.000 2.461 115 V HA 0.235 4.355 4.120 -0.000 0.000 0.275 115 V C -0.241 176.028 176.094 0.291 0.000 1.047 115 V CA -0.367 62.079 62.300 0.244 0.000 0.955 115 V CB 1.306 33.202 31.823 0.122 0.000 0.988 115 V HN 0.622 nan 8.190 nan 0.000 0.471 116 V N 8.692 128.836 119.914 0.383 0.000 2.333 116 V HA 0.322 4.442 4.120 -0.000 0.000 0.274 116 V C -2.333 173.975 176.094 0.357 0.000 1.028 116 V CA -1.926 60.566 62.300 0.320 0.000 0.851 116 V CB 1.573 33.562 31.823 0.278 0.000 1.000 116 V HN 0.762 nan 8.190 nan 0.000 0.456 117 P HA 0.233 nan 4.420 nan 0.000 0.276 117 P C -0.682 176.645 177.300 0.044 0.000 1.235 117 P CA -0.093 63.114 63.100 0.178 0.000 0.772 117 P CB 0.923 32.770 31.700 0.244 0.000 0.871 118 V N 5.676 125.587 119.914 -0.005 0.000 2.289 118 V HA 0.303 4.423 4.120 -0.000 0.000 0.272 118 V C 0.008 176.051 176.094 -0.085 0.000 1.026 118 V CA -0.245 62.007 62.300 -0.081 0.000 0.807 118 V CB 0.246 32.020 31.823 -0.081 0.000 1.044 118 V HN 0.395 nan 8.190 nan 0.000 0.443 119 L N 2.854 123.988 121.223 -0.147 0.000 2.342 119 L HA 0.574 4.914 4.340 -0.000 0.000 0.271 119 L C 0.254 177.059 176.870 -0.108 0.000 1.008 119 L CA -0.644 54.156 54.840 -0.067 0.000 0.818 119 L CB 2.063 44.093 42.059 -0.047 0.000 1.296 119 L HN 0.519 nan 8.230 nan 0.000 0.427 120 Q N 3.515 123.369 119.800 0.089 0.000 2.271 120 Q HA 0.067 4.407 4.340 -0.000 0.000 0.273 120 Q C -0.628 175.385 176.000 0.022 0.000 1.051 120 Q CA 0.097 55.974 55.803 0.124 0.000 0.901 120 Q CB 0.836 29.741 28.738 0.278 0.000 1.174 120 Q HN 0.434 nan 8.270 nan 0.000 0.385 121 K N 3.405 123.785 120.400 -0.034 0.000 2.156 121 K HA 0.268 4.588 4.320 -0.000 0.000 0.271 121 K C -1.078 175.524 176.600 0.003 0.000 0.995 121 K CA -0.636 55.635 56.287 -0.027 0.000 0.890 121 K CB 1.208 33.668 32.500 -0.066 0.000 1.073 121 K HN 0.448 nan 8.250 nan 0.000 0.454 122 V N 4.026 123.945 119.914 0.008 0.000 2.508 122 V HA -0.019 4.101 4.120 -0.000 0.000 0.281 122 V C 1.022 177.119 176.094 0.005 0.000 1.041 122 V CA 0.137 62.445 62.300 0.014 0.000 1.016 122 V CB 1.267 33.099 31.823 0.015 0.000 0.984 122 V HN 0.976 nan 8.190 nan 0.000 0.478 123 S N 2.868 118.572 115.700 0.008 0.000 2.357 123 S HA -0.069 4.401 4.470 -0.000 0.000 0.221 123 S C 1.141 175.742 174.600 0.001 0.000 1.031 123 S CA 0.835 59.036 58.200 0.002 0.000 0.982 123 S CB 0.028 63.230 63.200 0.004 0.000 0.853 123 S HN 0.718 nan 8.310 nan 0.000 0.458 124 S N 0.960 116.662 115.700 0.004 0.000 2.565 124 S HA 0.646 5.116 4.470 -0.000 0.000 0.274 124 S C 0.229 174.831 174.600 0.003 0.000 1.309 124 S CA -0.587 57.614 58.200 0.003 0.000 1.043 124 S CB 0.746 63.948 63.200 0.004 0.000 0.939 124 S HN 0.450 nan 8.310 nan 0.000 0.504 125 A N 0.000 122.821 122.820 0.002 0.000 2.254 125 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 125 A CA 0.000 52.038 52.037 0.002 0.000 0.836 125 A CB 0.000 19.001 19.000 0.001 0.000 0.831 125 A HN 0.000 nan 8.150 nan 0.000 0.486