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 2atp_1_C DATA FIRST_RESID 4 DATA SEQUENCE APELRIFPKK MDAELGQKVD LVcEVLGSVS QGCSWLFQNS SSKLPQPTFV DATA SEQUENCE VYMASSHNKI TWDEKLNSSK LFSAMRDTNN KYVLTLNKFS KENEGYYFcS DATA SEQUENCE VISNSVMYFS SVVPVLQKV 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 0.000 177.424 177.584 -0.267 0.000 1.274 4 A CA 0.000 51.928 52.037 -0.182 0.000 0.836 4 A CB 0.000 18.935 19.000 -0.108 0.000 0.831 5 P HA 0.275 nan 4.420 nan 0.000 0.262 5 P C -0.621 176.491 177.300 -0.313 0.000 1.199 5 P CA 0.483 63.325 63.100 -0.431 0.000 0.763 5 P CB 0.550 31.857 31.700 -0.655 0.000 0.790 6 E N 3.260 123.368 120.200 -0.154 0.000 2.155 6 E HA 0.264 5.040 4.350 0.710 0.000 0.264 6 E C -1.174 175.396 176.600 -0.049 0.000 0.886 6 E CA -0.778 55.577 56.400 -0.075 0.000 0.752 6 E CB 0.542 30.218 29.700 -0.041 0.000 1.133 6 E HN 0.215 nan 8.360 nan 0.000 0.414 7 L N 5.073 126.275 121.223 -0.034 0.000 2.282 7 L HA 0.345 5.110 4.340 0.710 0.000 0.287 7 L C 0.379 177.227 176.870 -0.037 0.000 1.075 7 L CA 0.193 55.015 54.840 -0.030 0.000 0.839 7 L CB 0.585 42.624 42.059 -0.033 0.000 1.219 7 L HN 0.366 nan 8.230 nan 0.000 0.434 8 R N 3.235 123.714 120.500 -0.035 0.000 2.207 8 R HA 0.479 5.245 4.340 0.710 0.000 0.334 8 R C -0.517 175.624 176.300 -0.264 0.000 1.013 8 R CA -0.484 55.516 56.100 -0.166 0.000 0.858 8 R CB 0.919 31.162 30.300 -0.096 0.000 1.094 8 R HN 0.529 nan 8.270 nan 0.000 0.457 9 I N 4.034 124.385 120.570 -0.366 0.000 2.488 9 I HA 0.423 5.019 4.170 0.710 0.000 0.299 9 I C -1.309 174.511 176.117 -0.494 0.000 0.984 9 I CA -0.457 60.725 61.300 -0.196 0.000 1.250 9 I CB 0.711 38.727 38.000 0.026 0.000 1.389 9 I HN 0.497 nan 8.210 nan 0.000 0.488 10 F N 6.872 126.910 119.950 0.146 0.000 2.588 10 F HA 0.481 5.419 4.527 0.685 0.000 0.314 10 F C -2.299 173.550 175.800 0.082 0.000 1.134 10 F CA -1.514 56.543 58.000 0.095 0.000 0.961 10 F CB 1.530 40.572 39.000 0.069 0.000 1.239 10 F HN 0.284 nan 8.300 nan 0.000 0.448 11 P HA 0.291 nan 4.420 nan 0.000 0.293 11 P C -0.262 177.101 177.300 0.105 0.000 1.304 11 P CA -0.369 62.840 63.100 0.180 0.000 0.767 11 P CB 1.617 33.378 31.700 0.102 0.000 1.247 12 K N -0.860 119.581 120.400 0.068 0.000 2.243 12 K HA 0.029 4.775 4.320 0.710 0.000 0.201 12 K C 0.949 177.574 176.600 0.041 0.000 1.051 12 K CA 1.040 57.351 56.287 0.041 0.000 0.970 12 K CB -0.017 32.497 32.500 0.024 0.000 0.755 12 K HN 0.476 nan 8.250 nan 0.000 0.465 13 K N -0.432 119.985 120.400 0.028 0.000 2.579 13 K HA 0.471 5.217 4.320 0.710 0.000 0.284 13 K C -1.726 174.862 176.600 -0.020 0.000 0.990 13 K CA -0.985 55.302 56.287 0.000 0.000 0.880 13 K CB 1.514 34.008 32.500 -0.010 0.000 1.488 13 K HN -0.182 nan 8.250 nan 0.000 0.425 14 M N 2.280 121.847 119.600 -0.055 0.000 2.221 14 M HA 0.299 5.205 4.480 0.710 0.000 0.259 14 M C -2.216 173.999 176.300 -0.142 0.000 1.001 14 M CA -0.428 54.815 55.300 -0.095 0.000 1.009 14 M CB 1.806 34.331 32.600 -0.124 0.000 1.939 14 M HN 0.653 nan 8.290 nan 0.000 0.477 15 D N 4.288 124.622 120.400 -0.110 0.000 2.313 15 D HA 0.607 5.673 4.640 0.710 0.000 0.239 15 D C -0.424 175.786 176.300 -0.149 0.000 1.142 15 D CA 0.100 54.038 54.000 -0.104 0.000 0.847 15 D CB 1.408 42.183 40.800 -0.041 0.000 1.082 15 D HN 0.725 nan 8.370 nan 0.000 0.480 16 A N 3.024 125.688 122.820 -0.260 0.000 2.624 16 A HA 0.638 5.383 4.320 0.710 0.000 0.267 16 A C -0.106 177.480 177.584 0.004 0.000 1.282 16 A CA -0.531 51.345 52.037 -0.268 0.000 0.934 16 A CB 1.443 19.977 19.000 -0.775 0.000 1.510 16 A HN 0.515 nan 8.150 nan 0.000 0.477 17 E N -0.020 120.254 120.200 0.123 0.000 2.308 17 E HA 0.293 5.069 4.350 0.710 0.000 0.275 17 E C -1.328 175.458 176.600 0.309 0.000 0.890 17 E CA -0.943 55.575 56.400 0.197 0.000 0.754 17 E CB 1.917 31.670 29.700 0.089 0.000 1.207 17 E HN 0.434 nan 8.360 nan 0.000 0.426 18 L N 1.813 123.176 121.223 0.233 0.000 2.628 18 L HA -0.116 4.650 4.340 0.710 0.000 0.292 18 L C 1.476 178.403 176.870 0.095 0.000 1.250 18 L CA 2.605 57.510 54.840 0.107 0.000 0.892 18 L CB -0.372 41.681 42.059 -0.010 0.000 1.138 18 L HN 1.064 nan 8.230 nan 0.000 0.502 19 G N 2.925 111.769 108.800 0.074 0.000 2.245 19 G HA2 -0.337 4.048 3.960 0.710 0.000 0.264 19 G HA3 -0.337 4.048 3.960 0.710 0.000 0.264 19 G C 0.557 175.495 174.900 0.064 0.000 0.985 19 G CA 0.595 45.721 45.100 0.043 0.000 0.625 19 G HN 0.714 nan 8.290 nan 0.000 0.536 20 Q N 1.011 120.878 119.800 0.111 0.000 2.274 20 Q HA 0.300 5.066 4.340 0.710 0.000 0.280 20 Q C 0.545 176.563 176.000 0.030 0.000 1.047 20 Q CA -0.008 55.828 55.803 0.055 0.000 0.907 20 Q CB 0.306 29.063 28.738 0.031 0.000 1.171 20 Q HN 0.452 nan 8.270 nan 0.000 0.381 21 K N 3.554 123.950 120.400 -0.007 0.000 2.349 21 K HA 0.202 4.948 4.320 0.710 0.000 0.288 21 K C -1.307 175.258 176.600 -0.059 0.000 1.058 21 K CA -0.364 55.905 56.287 -0.030 0.000 0.953 21 K CB 0.558 33.040 32.500 -0.030 0.000 0.997 21 K HN 0.418 nan 8.250 nan 0.000 0.477 22 V N 3.839 123.701 119.914 -0.085 0.000 2.459 22 V HA 0.253 4.799 4.120 0.710 0.000 0.295 22 V C -0.765 175.244 176.094 -0.140 0.000 1.029 22 V CA -0.951 61.270 62.300 -0.131 0.000 0.874 22 V CB 1.718 33.422 31.823 -0.199 0.000 0.985 22 V HN 0.771 nan 8.190 nan 0.000 0.438 23 D N 4.263 124.589 120.400 -0.122 0.000 2.425 23 D HA 0.613 5.679 4.640 0.710 0.000 0.240 23 D C -0.646 175.588 176.300 -0.110 0.000 1.080 23 D CA -0.064 53.868 54.000 -0.114 0.000 0.836 23 D CB 1.956 42.719 40.800 -0.061 0.000 1.125 23 D HN 0.353 nan 8.370 nan 0.000 0.525 24 L N 1.699 122.812 121.223 -0.184 0.000 2.322 24 L HA 0.588 5.354 4.340 0.710 0.000 0.281 24 L C -0.476 176.458 176.870 0.107 0.000 1.014 24 L CA -1.079 53.697 54.840 -0.107 0.000 0.815 24 L CB 1.940 43.752 42.059 -0.412 0.000 1.247 24 L HN -0.016 nan 8.230 nan 0.000 0.421 25 V N 1.883 121.989 119.914 0.321 0.000 2.409 25 V HA 0.198 4.743 4.120 0.710 0.000 0.291 25 V C -0.355 176.055 176.094 0.527 0.000 1.020 25 V CA -0.617 61.934 62.300 0.418 0.000 0.848 25 V CB 1.805 33.804 31.823 0.294 0.000 0.990 25 V HN 0.897 nan 8.190 nan 0.000 0.430 26 c N 5.356 124.264 118.600 0.512 0.000 2.176 26 c HA 0.412 5.407 4.570 0.710 0.000 0.329 26 c C 0.529 174.775 174.090 0.259 0.000 1.113 26 c CA -0.499 55.973 56.329 0.239 0.000 1.562 26 c CB -1.000 41.416 42.510 -0.157 0.000 2.040 26 c HN 0.998 nan 8.230 nan 0.000 0.460 27 E N 3.840 124.206 120.200 0.276 0.000 1.996 27 E HA 0.268 5.043 4.350 0.710 0.000 0.280 27 E C -0.373 176.316 176.600 0.149 0.000 1.092 27 E CA -0.150 56.396 56.400 0.244 0.000 0.862 27 E CB 0.941 30.885 29.700 0.407 0.000 1.066 27 E HN 0.665 nan 8.360 nan 0.000 0.396 28 V N 7.653 127.645 119.914 0.130 0.000 2.322 28 V HA 0.275 4.821 4.120 0.710 0.000 0.258 28 V C -0.401 175.714 176.094 0.035 0.000 1.074 28 V CA -0.351 61.989 62.300 0.067 0.000 0.909 28 V CB -0.073 31.793 31.823 0.072 0.000 1.090 28 V HN 0.621 nan 8.190 nan 0.000 0.486 29 L N 5.574 126.807 121.223 0.016 0.000 2.439 29 L HA 0.668 5.434 4.340 0.710 0.000 0.259 29 L C 1.202 178.050 176.870 -0.036 0.000 1.129 29 L CA -0.105 54.735 54.840 0.001 0.000 0.803 29 L CB 0.805 42.874 42.059 0.016 0.000 1.161 29 L HN 0.823 nan 8.230 nan 0.000 0.462 30 G N 1.371 110.148 108.800 -0.037 0.000 2.387 30 G HA2 -0.218 4.168 3.960 0.710 0.000 0.270 30 G HA3 -0.218 4.168 3.960 0.710 0.000 0.270 30 G C -0.178 174.676 174.900 -0.077 0.000 0.957 30 G CA 0.153 45.218 45.100 -0.058 0.000 1.352 30 G HN 0.478 nan 8.290 nan 0.000 0.457 31 S N -0.617 115.050 115.700 -0.054 0.000 2.475 31 S HA 0.666 5.561 4.470 0.710 0.000 0.298 31 S C 0.989 175.560 174.600 -0.047 0.000 1.119 31 S CA 0.016 58.184 58.200 -0.053 0.000 1.085 31 S CB 1.724 64.909 63.200 -0.026 0.000 1.028 31 S HN 1.693 nan 8.310 nan 0.000 0.489 32 V N 1.307 121.190 119.914 -0.053 0.000 3.330 32 V HA 0.435 4.981 4.120 0.710 0.000 0.309 32 V C 0.416 176.496 176.094 -0.023 0.000 1.481 32 V CA -0.444 61.834 62.300 -0.036 0.000 1.068 32 V CB -0.219 31.579 31.823 -0.041 0.000 0.935 32 V HN 0.653 nan 8.190 nan 0.000 0.453 33 S N 2.274 117.958 115.700 -0.026 0.000 3.305 33 S HA -0.092 4.804 4.470 0.710 0.000 0.397 33 S C 0.285 174.885 174.600 0.000 0.000 1.171 33 S CA 1.070 59.262 58.200 -0.014 0.000 0.935 33 S CB -0.076 63.125 63.200 0.003 0.000 0.642 33 S HN 0.834 nan 8.310 nan 0.000 0.479 34 Q N 1.034 120.844 119.800 0.016 0.000 2.576 34 Q HA 0.620 5.385 4.340 0.710 0.000 0.249 34 Q C 1.125 177.156 176.000 0.053 0.000 1.041 34 Q CA -0.791 55.051 55.803 0.065 0.000 0.928 34 Q CB 0.727 29.513 28.738 0.080 0.000 1.302 34 Q HN 0.723 nan 8.270 nan 0.000 0.504 35 G N -0.336 108.563 108.800 0.164 0.000 2.466 35 G HA2 0.187 4.573 3.960 0.710 0.000 0.279 35 G HA3 0.187 4.573 3.960 0.710 0.000 0.279 35 G C -0.815 173.888 174.900 -0.329 0.000 1.410 35 G CA -0.093 44.869 45.100 -0.229 0.000 1.065 35 G HN 0.574 nan 8.290 nan 0.000 0.547 36 C N -1.786 117.052 119.300 -0.770 0.000 2.898 36 C HA 0.785 5.671 4.460 0.710 0.000 0.304 36 C C -0.235 174.470 174.990 -0.475 0.000 1.237 36 C CA -0.536 58.062 59.018 -0.701 0.000 1.529 36 C CB 1.061 27.998 27.740 -1.337 0.000 2.021 36 C HN 0.683 nan 8.230 nan 0.000 0.474 37 S N 2.137 117.676 115.700 -0.268 0.000 2.500 37 S HA 0.607 5.503 4.470 0.710 0.000 0.301 37 S C -1.461 172.986 174.600 -0.255 0.000 1.092 37 S CA -0.252 57.919 58.200 -0.049 0.000 1.030 37 S CB 0.928 64.286 63.200 0.262 0.000 1.031 37 S HN 0.752 nan 8.310 nan 0.000 0.483 38 W N 2.734 123.939 121.300 -0.159 0.000 2.417 38 W HA 0.654 5.696 4.660 0.636 0.000 0.317 38 W C -0.708 175.678 176.519 -0.222 0.000 1.121 38 W CA -0.551 56.672 57.345 -0.203 0.000 1.208 38 W CB 0.797 30.091 29.460 -0.276 0.000 1.253 38 W HN 0.367 nan 8.180 nan 0.000 0.533 39 L N 3.925 125.137 121.223 -0.018 0.000 2.370 39 L HA 0.603 5.369 4.340 0.710 0.000 0.266 39 L C -1.054 175.750 176.870 -0.111 0.000 1.002 39 L CA -1.147 53.559 54.840 -0.224 0.000 0.818 39 L CB 1.641 43.313 42.059 -0.646 0.000 1.325 39 L HN 0.198 nan 8.230 nan 0.000 0.418 40 F N 1.588 121.422 119.950 -0.195 0.000 2.547 40 F HA 0.407 5.360 4.527 0.709 0.000 0.316 40 F C -0.805 174.941 175.800 -0.091 0.000 1.121 40 F CA -0.647 57.218 58.000 -0.225 0.000 0.911 40 F CB 1.907 40.791 39.000 -0.193 0.000 1.179 40 F HN 0.374 nan 8.300 nan 0.000 0.443 41 Q N 4.782 124.254 119.800 -0.547 0.000 2.509 41 Q HA 0.156 4.922 4.340 0.710 0.000 0.230 41 Q C -0.545 174.853 176.000 -1.003 0.000 1.089 41 Q CA -0.610 54.886 55.803 -0.512 0.000 0.901 41 Q CB 0.717 29.361 28.738 -0.156 0.000 1.208 41 Q HN 0.509 nan 8.270 nan 0.000 0.529 42 N N 0.826 118.838 118.700 -1.147 0.000 2.447 42 N HA -0.036 5.130 4.740 0.710 0.000 0.263 42 N C 0.548 175.887 175.510 -0.285 0.000 1.226 42 N CA 0.419 52.968 53.050 -0.836 0.000 0.906 42 N CB 1.029 39.310 38.487 -0.344 0.000 1.060 42 N HN 0.278 nan 8.380 nan 0.000 0.468 43 S N 1.105 116.762 115.700 -0.073 0.000 2.507 43 S HA -0.099 4.797 4.470 0.710 0.000 0.235 43 S C 0.712 175.322 174.600 0.016 0.000 0.988 43 S CA 0.627 58.845 58.200 0.031 0.000 0.944 43 S CB -0.223 63.065 63.200 0.147 0.000 0.762 43 S HN 0.716 nan 8.310 nan 0.000 0.526 44 S N 1.513 117.218 115.700 0.009 0.000 4.087 44 S HA 0.370 5.266 4.470 0.710 0.000 0.213 44 S C 0.576 175.165 174.600 -0.018 0.000 1.415 44 S CA -0.610 57.596 58.200 0.010 0.000 0.893 44 S CB 0.197 63.413 63.200 0.025 0.000 1.529 44 S HN 0.143 nan 8.310 nan 0.000 0.457 45 S N 2.579 118.262 115.700 -0.029 0.000 3.246 45 S HA 0.072 4.968 4.470 0.710 0.000 0.265 45 S C 1.097 175.677 174.600 -0.035 0.000 1.532 45 S CA 0.169 58.341 58.200 -0.046 0.000 1.167 45 S CB -0.244 62.926 63.200 -0.050 0.000 0.717 45 S HN 0.788 nan 8.310 nan 0.000 0.433 46 K N -1.234 119.145 120.400 -0.036 0.000 3.553 46 K HA -0.178 4.568 4.320 0.710 0.000 0.303 46 K C -0.800 175.782 176.600 -0.031 0.000 1.327 46 K CA 1.257 57.528 56.287 -0.027 0.000 0.983 46 K CB -2.053 30.437 32.500 -0.016 0.000 1.275 46 K HN 0.559 nan 8.250 nan 0.000 0.453 47 L N -2.334 118.863 121.223 -0.043 0.000 2.490 47 L HA 0.517 5.283 4.340 0.710 0.000 0.256 47 L C -2.180 174.646 176.870 -0.073 0.000 1.089 47 L CA -1.444 53.369 54.840 -0.046 0.000 0.916 47 L CB 1.695 43.732 42.059 -0.036 0.000 1.188 47 L HN -0.308 nan 8.230 nan 0.000 0.476 48 P HA 0.009 nan 4.420 nan 0.000 0.253 48 P C -0.241 177.008 177.300 -0.086 0.000 1.281 48 P CA 0.354 63.394 63.100 -0.101 0.000 0.792 48 P CB 0.144 31.788 31.700 -0.094 0.000 1.193 49 Q N 0.417 120.182 119.800 -0.058 0.000 2.259 49 Q HA 0.355 5.121 4.340 0.710 0.000 0.249 49 Q C -2.819 173.179 176.000 -0.003 0.000 0.914 49 Q CA -2.387 53.404 55.803 -0.020 0.000 0.904 49 Q CB 0.649 29.387 28.738 -0.001 0.000 1.213 49 Q HN 0.007 nan 8.270 nan 0.000 0.428 50 P HA 0.127 nan 4.420 nan 0.000 0.276 50 P C -0.943 176.414 177.300 0.095 0.000 1.230 50 P CA 0.096 63.269 63.100 0.123 0.000 0.776 50 P CB 0.964 32.865 31.700 0.335 0.000 0.888 51 T N -0.243 114.359 114.554 0.080 0.000 2.918 51 T HA 0.515 5.291 4.350 0.710 0.000 0.286 51 T C -0.496 174.333 174.700 0.215 0.000 1.026 51 T CA -0.742 61.447 62.100 0.149 0.000 1.031 51 T CB 0.661 69.618 68.868 0.147 0.000 1.046 51 T HN 0.101 nan 8.240 nan 0.000 0.479 52 F N 2.410 122.414 119.950 0.089 0.000 2.467 52 F HA 0.461 5.412 4.527 0.706 0.000 0.362 52 F C 0.579 176.450 175.800 0.119 0.000 1.090 52 F CA -0.558 57.493 58.000 0.085 0.000 1.202 52 F CB 0.405 39.450 39.000 0.075 0.000 1.113 52 F HN 0.409 nan 8.300 nan 0.000 0.541 53 V N 5.426 125.015 119.914 -0.541 0.000 2.635 53 V HA 0.183 4.729 4.120 0.710 0.000 0.233 53 V C -0.022 175.578 176.094 -0.825 0.000 1.097 53 V CA 0.828 62.840 62.300 -0.479 0.000 1.134 53 V CB 0.233 31.835 31.823 -0.368 0.000 0.841 53 V HN 0.566 nan 8.190 nan 0.000 0.496 54 V N -1.407 117.940 119.914 -0.945 0.000 3.114 54 V HA 0.556 5.102 4.120 0.710 0.000 0.308 54 V C -1.488 174.358 176.094 -0.413 0.000 1.168 54 V CA -0.919 60.844 62.300 -0.895 0.000 1.015 54 V CB 2.116 33.291 31.823 -1.079 0.000 1.050 54 V HN 0.362 nan 8.190 nan 0.000 0.433 55 Y N 2.330 122.506 120.300 -0.207 0.000 2.361 55 Y HA 0.834 5.847 4.550 0.772 0.000 0.337 55 Y C -0.805 175.058 175.900 -0.061 0.000 0.965 55 Y CA -0.951 57.167 58.100 0.030 0.000 1.091 55 Y CB 2.114 40.739 38.460 0.274 0.000 1.182 55 Y HN 0.722 nan 8.280 nan 0.000 0.450 56 M N 5.871 124.962 119.600 -0.848 0.000 2.253 56 M HA 0.643 5.549 4.480 0.710 0.000 0.314 56 M C -0.550 175.288 176.300 -0.770 0.000 1.019 56 M CA -0.960 54.011 55.300 -0.548 0.000 0.932 56 M CB 1.986 34.548 32.600 -0.063 0.000 1.606 56 M HN 0.854 nan 8.290 nan 0.000 0.430 57 A N 1.603 124.177 122.820 -0.409 0.000 2.388 57 A HA 0.393 5.139 4.320 0.710 0.000 0.257 57 A C 1.023 178.569 177.584 -0.064 0.000 1.095 57 A CA -0.152 51.765 52.037 -0.199 0.000 0.791 57 A CB 0.310 19.343 19.000 0.054 0.000 1.029 57 A HN 1.004 nan 8.150 nan 0.000 0.489 58 S N 1.345 117.017 115.700 -0.047 0.000 2.406 58 S HA -0.109 4.787 4.470 0.710 0.000 0.228 58 S C 1.777 176.311 174.600 -0.110 0.000 1.020 58 S CA 1.585 59.792 58.200 0.011 0.000 0.965 58 S CB -0.278 62.946 63.200 0.040 0.000 0.798 58 S HN 0.900 nan 8.310 nan 0.000 0.488 59 S N 1.182 116.731 115.700 -0.252 0.000 2.583 59 S HA 0.164 5.060 4.470 0.710 0.000 0.203 59 S C 0.529 175.037 174.600 -0.155 0.000 0.952 59 S CA -0.484 57.568 58.200 -0.247 0.000 0.887 59 S CB -0.697 62.293 63.200 -0.350 0.000 0.857 59 S HN 0.649 nan 8.310 nan 0.000 0.611 60 H N 2.396 121.492 119.070 0.042 0.000 2.929 60 H HA 0.172 5.158 4.556 0.716 0.000 0.358 60 H C -0.193 175.160 175.328 0.041 0.000 1.111 60 H CA 0.224 56.299 56.048 0.046 0.000 1.409 60 H CB -0.154 29.647 29.762 0.066 0.000 1.373 60 H HN 0.381 nan 8.280 nan 0.000 0.610 61 N N 2.109 120.908 118.700 0.165 0.000 3.250 61 N HA 0.049 5.215 4.740 0.710 0.000 0.307 61 N C -0.286 175.294 175.510 0.116 0.000 1.355 61 N CA -0.043 53.068 53.050 0.102 0.000 1.192 61 N CB 0.175 38.708 38.487 0.076 0.000 1.478 61 N HN 0.302 nan 8.380 nan 0.000 0.543 62 K N 0.862 121.346 120.400 0.140 0.000 2.292 62 K HA 0.491 5.237 4.320 0.710 0.000 0.257 62 K C -0.680 175.989 176.600 0.115 0.000 0.940 62 K CA -0.402 55.975 56.287 0.150 0.000 0.811 62 K CB 1.483 34.109 32.500 0.210 0.000 1.120 62 K HN 0.042 nan 8.250 nan 0.000 0.428 63 I N 3.703 124.336 120.570 0.106 0.000 2.411 63 I HA 0.257 4.853 4.170 0.710 0.000 0.284 63 I C -0.569 175.590 176.117 0.069 0.000 1.012 63 I CA -0.561 60.754 61.300 0.024 0.000 1.119 63 I CB 1.499 39.516 38.000 0.028 0.000 1.261 63 I HN 0.490 nan 8.210 nan 0.000 0.448 64 T N 5.070 119.677 114.554 0.088 0.000 2.821 64 T HA 0.346 5.122 4.350 0.710 0.000 0.307 64 T C -0.278 174.491 174.700 0.116 0.000 1.034 64 T CA -0.379 61.838 62.100 0.195 0.000 0.953 64 T CB 0.365 69.419 68.868 0.311 0.000 0.968 64 T HN 0.310 nan 8.240 nan 0.000 0.462 65 W N 1.530 122.926 121.300 0.160 0.000 2.141 65 W HA 0.372 5.493 4.660 0.768 0.000 0.354 65 W C 0.716 177.330 176.519 0.158 0.000 1.297 65 W CA -0.519 56.873 57.345 0.079 0.000 1.380 65 W CB 0.416 29.913 29.460 0.061 0.000 1.168 65 W HN 0.452 nan 8.180 nan 0.000 0.639 66 D N 0.954 121.592 120.400 0.398 0.000 2.390 66 D HA -0.045 5.021 4.640 0.710 0.000 0.249 66 D C 1.184 177.667 176.300 0.304 0.000 1.144 66 D CA 0.076 54.304 54.000 0.380 0.000 0.880 66 D CB 1.128 42.107 40.800 0.299 0.000 1.182 66 D HN 0.515 nan 8.370 nan 0.000 0.451 67 E N 2.501 122.853 120.200 0.254 0.000 2.209 67 E HA -0.213 4.562 4.350 0.710 0.000 0.196 67 E C 0.831 177.515 176.600 0.141 0.000 0.993 67 E CA 1.338 57.844 56.400 0.177 0.000 0.819 67 E CB -0.154 29.629 29.700 0.140 0.000 0.745 67 E HN 0.400 nan 8.360 nan 0.000 0.477 68 K N -0.219 120.273 120.400 0.154 0.000 2.476 68 K HA 0.159 4.904 4.320 0.710 0.000 0.196 68 K C 0.432 177.106 176.600 0.123 0.000 1.025 68 K CA 0.070 56.432 56.287 0.124 0.000 1.138 68 K CB 0.336 32.913 32.500 0.130 0.000 0.860 68 K HN 0.114 nan 8.250 nan 0.000 0.515 69 L N 0.065 121.368 121.223 0.133 0.000 3.515 69 L HA 0.055 4.821 4.340 0.710 0.000 0.322 69 L C 0.988 177.866 176.870 0.014 0.000 1.225 69 L CA 0.149 55.049 54.840 0.100 0.000 1.104 69 L CB -0.044 42.134 42.059 0.199 0.000 1.506 69 L HN 0.159 nan 8.230 nan 0.000 0.624 70 N N -0.317 118.417 118.700 0.056 0.000 1.955 70 N HA -0.318 4.848 4.740 0.710 0.000 0.154 70 N C 0.404 175.855 175.510 -0.098 0.000 0.736 70 N CA 2.040 55.105 53.050 0.025 0.000 0.847 70 N CB -0.834 37.681 38.487 0.046 0.000 0.914 70 N HN 0.308 nan 8.380 nan 0.000 1.115 71 S N 0.122 115.771 115.700 -0.086 0.000 2.499 71 S HA 0.231 5.127 4.470 0.710 0.000 0.238 71 S C 0.597 175.126 174.600 -0.119 0.000 1.205 71 S CA -0.489 57.638 58.200 -0.122 0.000 1.203 71 S CB 0.709 63.868 63.200 -0.069 0.000 0.954 71 S HN 0.580 nan 8.310 nan 0.000 0.484 72 S N 2.082 117.696 115.700 -0.143 0.000 2.380 72 S HA 0.405 5.301 4.470 0.710 0.000 0.168 72 S C 0.675 175.180 174.600 -0.159 0.000 1.296 72 S CA 0.013 58.141 58.200 -0.120 0.000 2.072 72 S CB 0.166 63.309 63.200 -0.094 0.000 0.456 72 S HN 0.339 nan 8.310 nan 0.000 0.388 73 K N -0.985 119.305 120.400 -0.183 0.000 2.541 73 K HA 0.313 5.059 4.320 0.710 0.000 0.151 73 K C 0.854 177.316 176.600 -0.229 0.000 1.459 73 K CA 0.073 56.245 56.287 -0.193 0.000 1.096 73 K CB -0.320 32.096 32.500 -0.140 0.000 1.331 73 K HN 0.344 nan 8.250 nan 0.000 0.480 74 L N 0.225 121.267 121.223 -0.303 0.000 2.156 74 L HA 0.152 4.918 4.340 0.710 0.000 0.208 74 L C 0.364 176.814 176.870 -0.701 0.000 1.095 74 L CA 1.266 55.785 54.840 -0.535 0.000 0.770 74 L CB 0.004 41.636 42.059 -0.712 0.000 0.914 74 L HN 0.004 nan 8.230 nan 0.000 0.439 75 F N -1.533 118.316 119.950 -0.169 0.000 2.620 75 F HA 0.492 5.459 4.527 0.733 0.000 0.320 75 F C 0.147 175.879 175.800 -0.113 0.000 1.069 75 F CA -0.903 57.041 58.000 -0.093 0.000 0.953 75 F CB 1.981 41.044 39.000 0.104 0.000 1.322 75 F HN -0.288 nan 8.300 nan 0.000 0.479 76 S N 0.711 116.622 115.700 0.352 0.000 2.564 76 S HA 0.954 5.849 4.470 0.710 0.000 0.274 76 S C -1.278 173.561 174.600 0.399 0.000 1.124 76 S CA -0.736 57.658 58.200 0.324 0.000 0.869 76 S CB 1.863 65.141 63.200 0.130 0.000 1.105 76 S HN 1.079 nan 8.310 nan 0.000 0.472 77 A N 2.067 125.129 122.820 0.404 0.000 2.469 77 A HA 0.962 5.708 4.320 0.710 0.000 0.299 77 A C -0.892 176.759 177.584 0.112 0.000 1.098 77 A CA -0.927 51.207 52.037 0.162 0.000 0.737 77 A CB 1.563 20.541 19.000 -0.037 0.000 1.312 77 A HN 0.935 nan 8.150 nan 0.000 0.414 78 M N 0.355 119.994 119.600 0.065 0.000 2.682 78 M HA 0.490 5.396 4.480 0.710 0.000 0.272 78 M C -0.732 175.581 176.300 0.022 0.000 1.232 78 M CA -0.384 54.941 55.300 0.042 0.000 0.849 78 M CB 2.707 35.322 32.600 0.026 0.000 1.695 78 M HN 0.710 nan 8.290 nan 0.000 0.481 79 R N 2.152 122.630 120.500 -0.036 0.000 2.521 79 R HA 0.233 4.998 4.340 0.710 0.000 0.295 79 R C -1.754 174.456 176.300 -0.150 0.000 1.183 79 R CA -0.360 55.649 56.100 -0.151 0.000 0.957 79 R CB 0.786 30.974 30.300 -0.186 0.000 1.171 79 R HN 0.839 nan 8.270 nan 0.000 0.494 80 D N 3.796 124.109 120.400 -0.146 0.000 2.225 80 D HA 0.171 5.237 4.640 0.710 0.000 0.248 80 D C 0.032 176.242 176.300 -0.149 0.000 1.096 80 D CA 0.122 54.054 54.000 -0.113 0.000 0.863 80 D CB 1.748 42.503 40.800 -0.076 0.000 1.156 80 D HN 0.554 nan 8.370 nan 0.000 0.450 81 T N 2.200 116.683 114.554 -0.118 0.000 2.274 81 T HA -0.278 4.498 4.350 0.710 0.000 0.767 81 T C 0.853 175.455 174.700 -0.163 0.000 1.005 81 T CA 1.381 63.412 62.100 -0.116 0.000 4.044 81 T CB -1.243 67.565 68.868 -0.100 0.000 2.315 81 T HN 0.868 nan 8.240 nan 0.000 0.394 82 N N 1.495 120.096 118.700 -0.164 0.000 2.197 82 N HA 0.113 5.279 4.740 0.710 0.000 0.201 82 N C 0.783 176.135 175.510 -0.263 0.000 1.148 82 N CA 0.944 53.878 53.050 -0.194 0.000 0.883 82 N CB -0.141 38.279 38.487 -0.110 0.000 1.012 82 N HN 0.762 nan 8.380 nan 0.000 0.507 83 N N 0.255 118.808 118.700 -0.244 0.000 2.177 83 N HA 0.084 5.249 4.740 0.710 0.000 0.218 83 N C -0.705 174.678 175.510 -0.212 0.000 1.182 83 N CA -0.170 52.776 53.050 -0.173 0.000 0.882 83 N CB 0.499 38.961 38.487 -0.043 0.000 1.052 83 N HN 0.048 nan 8.380 nan 0.000 0.519 84 K N 0.753 120.925 120.400 -0.380 0.000 2.358 84 K HA 0.277 5.023 4.320 0.710 0.000 0.260 84 K C -1.489 174.892 176.600 -0.365 0.000 0.956 84 K CA -0.547 55.619 56.287 -0.202 0.000 0.834 84 K CB 1.325 33.768 32.500 -0.094 0.000 1.102 84 K HN 0.010 nan 8.250 nan 0.000 0.431 85 Y N 1.390 121.737 120.300 0.079 0.000 2.388 85 Y HA 0.220 4.745 4.550 -0.042 0.000 0.328 85 Y C -0.018 176.071 175.900 0.315 0.000 0.963 85 Y CA -1.068 57.114 58.100 0.137 0.000 1.240 85 Y CB 1.133 39.634 38.460 0.067 0.000 1.118 85 Y HN 0.172 nan 8.280 nan 0.000 0.484 86 V N 5.479 125.556 119.914 0.271 0.000 2.461 86 V HA 0.242 4.788 4.120 0.710 0.000 0.275 86 V C -0.302 175.799 176.094 0.013 0.000 1.047 86 V CA -0.575 61.820 62.300 0.158 0.000 0.955 86 V CB 1.218 33.073 31.823 0.054 0.000 0.988 86 V HN 0.530 nan 8.190 nan 0.000 0.471 87 L N 5.234 126.283 121.223 -0.290 0.000 2.322 87 L HA 0.727 5.493 4.340 0.710 0.000 0.281 87 L C 0.019 176.664 176.870 -0.374 0.000 1.014 87 L CA 0.512 54.994 54.840 -0.598 0.000 0.815 87 L CB 2.113 43.209 42.059 -1.606 0.000 1.247 87 L HN 0.691 nan 8.230 nan 0.000 0.421 88 T N 6.027 120.497 114.554 -0.140 0.000 2.809 88 T HA 0.477 5.252 4.350 0.710 0.000 0.284 88 T C -0.585 174.147 174.700 0.053 0.000 0.992 88 T CA -0.256 61.807 62.100 -0.061 0.000 0.957 88 T CB 0.879 69.737 68.868 -0.017 0.000 0.942 88 T HN 0.305 nan 8.240 nan 0.000 0.439 89 L N 4.616 125.818 121.223 -0.034 0.000 2.385 89 L HA 0.317 5.083 4.340 0.710 0.000 0.285 89 L C 1.522 178.340 176.870 -0.087 0.000 1.125 89 L CA 0.243 55.041 54.840 -0.069 0.000 0.890 89 L CB -0.640 41.368 42.059 -0.085 0.000 1.251 89 L HN 0.632 nan 8.230 nan 0.000 0.445 90 N N 2.233 120.867 118.700 -0.110 0.000 2.021 90 N HA -0.175 4.991 4.740 0.710 0.000 0.198 90 N C -0.200 175.268 175.510 -0.070 0.000 1.041 90 N CA 1.538 54.537 53.050 -0.085 0.000 0.862 90 N CB 0.056 38.482 38.487 -0.102 0.000 1.048 90 N HN 0.471 nan 8.380 nan 0.000 0.427 91 K N 0.348 120.691 120.400 -0.095 0.000 2.502 91 K HA 0.159 4.905 4.320 0.710 0.000 0.254 91 K C -1.333 175.257 176.600 -0.017 0.000 0.947 91 K CA -0.398 55.858 56.287 -0.051 0.000 0.834 91 K CB 1.446 33.897 32.500 -0.082 0.000 1.112 91 K HN 0.072 nan 8.250 nan 0.000 0.427 92 F N 4.323 124.214 119.950 -0.098 0.000 2.626 92 F HA -0.043 4.910 4.527 0.709 0.000 0.368 92 F C 0.589 176.357 175.800 -0.053 0.000 1.227 92 F CA -0.297 57.658 58.000 -0.075 0.000 1.302 92 F CB -0.177 38.797 39.000 -0.044 0.000 1.733 92 F HN 0.551 nan 8.300 nan 0.000 0.672 93 S N 1.920 117.430 115.700 -0.316 0.000 2.632 93 S HA 0.269 5.165 4.470 0.710 0.000 0.267 93 S C 1.306 175.657 174.600 -0.415 0.000 1.193 93 S CA -0.718 57.276 58.200 -0.343 0.000 1.003 93 S CB 1.187 64.268 63.200 -0.198 0.000 1.073 93 S HN 0.575 nan 8.310 nan 0.000 0.553 94 K N 0.652 120.896 120.400 -0.260 0.000 2.057 94 K HA -0.056 4.690 4.320 0.710 0.000 0.206 94 K C 1.851 178.415 176.600 -0.059 0.000 1.050 94 K CA 1.427 57.614 56.287 -0.167 0.000 0.935 94 K CB -0.317 32.124 32.500 -0.098 0.000 0.715 94 K HN 0.656 nan 8.250 nan 0.000 0.439 95 E N 0.787 120.954 120.200 -0.054 0.000 2.510 95 E HA -0.101 4.675 4.350 0.710 0.000 0.202 95 E C 0.061 176.702 176.600 0.068 0.000 1.072 95 E CA 0.436 56.846 56.400 0.018 0.000 0.883 95 E CB 0.010 29.694 29.700 -0.027 0.000 0.818 95 E HN 0.244 nan 8.360 nan 0.000 0.548 96 N N 1.118 119.837 118.700 0.030 0.000 2.571 96 N HA 0.060 5.225 4.740 0.710 0.000 0.298 96 N C -1.068 174.667 175.510 0.375 0.000 1.671 96 N CA 0.028 53.131 53.050 0.089 0.000 0.900 96 N CB 0.822 39.258 38.487 -0.085 0.000 1.365 96 N HN 0.150 nan 8.380 nan 0.000 0.493 97 E N 0.203 120.685 120.200 0.471 0.000 2.176 97 E HA 0.638 5.413 4.350 0.710 0.000 0.267 97 E C -0.037 176.938 176.600 0.624 0.000 0.893 97 E CA -0.701 56.041 56.400 0.570 0.000 0.761 97 E CB 1.142 31.033 29.700 0.319 0.000 1.133 97 E HN 0.272 nan 8.360 nan 0.000 0.409 98 G N 2.947 112.113 108.800 0.611 0.000 2.564 98 G HA2 0.014 4.399 3.960 0.710 0.000 0.139 98 G HA3 0.014 4.399 3.960 0.710 0.000 0.139 98 G C -1.904 173.234 174.900 0.397 0.000 1.147 98 G CA -0.741 44.660 45.100 0.502 0.000 1.031 98 G HN 0.366 nan 8.290 nan 0.000 0.482 99 Y N -0.004 120.353 120.300 0.095 0.000 2.409 99 Y HA 0.809 5.783 4.550 0.707 0.000 0.339 99 Y C -0.639 175.316 175.900 0.092 0.000 1.033 99 Y CA -0.866 57.324 58.100 0.150 0.000 1.094 99 Y CB 1.920 40.455 38.460 0.125 0.000 1.210 99 Y HN 0.497 nan 8.280 nan 0.000 0.456 100 Y N 3.322 123.931 120.300 0.516 0.000 2.512 100 Y HA 0.655 5.628 4.550 0.706 0.000 0.348 100 Y C -0.736 175.526 175.900 0.604 0.000 0.990 100 Y CA -1.373 57.019 58.100 0.486 0.000 1.033 100 Y CB 2.021 40.665 38.460 0.308 0.000 1.259 100 Y HN 0.479 nan 8.280 nan 0.000 0.461 101 F N -0.171 120.156 119.950 0.629 0.000 2.741 101 F HA 0.742 5.698 4.527 0.715 0.000 0.311 101 F C -1.417 174.484 175.800 0.168 0.000 1.149 101 F CA -1.797 56.434 58.000 0.385 0.000 0.930 101 F CB 0.448 39.606 39.000 0.264 0.000 1.312 101 F HN 0.617 nan 8.300 nan 0.000 0.450 102 c N 0.438 119.003 118.600 -0.058 0.000 2.595 102 c HA 0.945 5.941 4.570 0.710 0.000 0.338 102 c C -0.371 173.680 174.090 -0.064 0.000 1.219 102 c CA -0.639 55.402 56.329 -0.480 0.000 1.811 102 c CB 1.062 42.859 42.510 -1.188 0.000 2.313 102 c HN 1.154 nan 8.230 nan 0.000 0.499 103 S N -0.181 115.416 115.700 -0.171 0.000 2.564 103 S HA 0.845 5.741 4.470 0.710 0.000 0.274 103 S C -0.972 173.504 174.600 -0.207 0.000 1.124 103 S CA -0.179 57.919 58.200 -0.171 0.000 0.869 103 S CB 1.651 64.768 63.200 -0.138 0.000 1.105 103 S HN 2.258 nan 8.310 nan 0.000 0.472 104 V N 1.857 121.658 119.914 -0.189 0.000 2.841 104 V HA 0.727 5.273 4.120 0.710 0.000 0.310 104 V C -1.227 174.845 176.094 -0.036 0.000 1.090 104 V CA -0.887 61.349 62.300 -0.107 0.000 0.930 104 V CB 1.662 33.421 31.823 -0.106 0.000 1.014 104 V HN 0.765 nan 8.190 nan 0.000 0.425 105 I N 3.527 124.091 120.570 -0.011 0.000 2.392 105 I HA 0.705 5.301 4.170 0.710 0.000 0.295 105 I C 0.245 176.400 176.117 0.063 0.000 0.985 105 I CA 0.043 61.346 61.300 0.006 0.000 1.221 105 I CB 1.384 39.369 38.000 -0.025 0.000 1.366 105 I HN 0.972 nan 8.210 nan 0.000 0.467 106 S N 6.541 122.316 115.700 0.124 0.000 2.706 106 S HA 0.353 5.249 4.470 0.710 0.000 0.270 106 S C -0.449 174.224 174.600 0.121 0.000 1.163 106 S CA -0.493 57.782 58.200 0.126 0.000 1.042 106 S CB 0.112 63.393 63.200 0.135 0.000 1.079 106 S HN 0.661 nan 8.310 nan 0.000 0.474 107 N N 2.817 121.552 118.700 0.059 0.000 2.738 107 N HA -0.151 5.015 4.740 0.710 0.000 0.249 107 N C 0.188 175.712 175.510 0.023 0.000 1.047 107 N CA 1.241 54.315 53.050 0.040 0.000 0.707 107 N CB -1.788 36.729 38.487 0.050 0.000 0.937 107 N HN 0.920 nan 8.380 nan 0.000 0.545 108 S N -3.298 112.405 115.700 0.005 0.000 3.380 108 S HA -0.201 4.695 4.470 0.710 0.000 0.300 108 S C 0.194 174.765 174.600 -0.048 0.000 1.255 108 S CA 1.152 59.340 58.200 -0.019 0.000 0.963 108 S CB -0.853 62.337 63.200 -0.017 0.000 1.106 108 S HN 0.404 nan 8.310 nan 0.000 0.629 109 V N 1.369 121.246 119.914 -0.062 0.000 2.715 109 V HA 0.623 5.169 4.120 0.710 0.000 0.310 109 V C 0.093 176.003 176.094 -0.306 0.000 1.054 109 V CA -0.637 61.542 62.300 -0.201 0.000 0.928 109 V CB 2.015 33.686 31.823 -0.254 0.000 1.007 109 V HN 0.463 nan 8.190 nan 0.000 0.437 110 M N 3.711 123.051 119.600 -0.434 0.000 2.205 110 M HA 0.558 5.463 4.480 0.710 0.000 0.344 110 M C -1.892 173.951 176.300 -0.761 0.000 1.085 110 M CA -0.343 54.673 55.300 -0.473 0.000 1.001 110 M CB 1.120 33.560 32.600 -0.267 0.000 1.626 110 M HN 0.652 nan 8.290 nan 0.000 0.442 111 Y N 3.776 123.765 120.300 -0.518 0.000 2.429 111 Y HA 0.623 5.596 4.550 0.705 0.000 0.342 111 Y C -1.028 174.476 175.900 -0.660 0.000 1.004 111 Y CA -0.475 57.383 58.100 -0.404 0.000 1.075 111 Y CB 1.381 39.722 38.460 -0.199 0.000 1.214 111 Y HN 0.500 nan 8.280 nan 0.000 0.455 112 F N 0.333 120.358 119.950 0.124 0.000 2.577 112 F HA 0.617 5.570 4.527 0.711 0.000 0.318 112 F C 0.171 176.000 175.800 0.047 0.000 1.065 112 F CA -1.025 57.020 58.000 0.074 0.000 0.929 112 F CB 2.037 41.018 39.000 -0.031 0.000 1.237 112 F HN 0.429 nan 8.300 nan 0.000 0.468 113 S N 0.041 115.894 115.700 0.255 0.000 2.713 113 S HA 0.609 5.505 4.470 0.710 0.000 0.283 113 S C -0.355 174.329 174.600 0.140 0.000 1.161 113 S CA -0.823 57.458 58.200 0.135 0.000 0.999 113 S CB 1.274 64.524 63.200 0.082 0.000 1.039 113 S HN 0.507 nan 8.310 nan 0.000 0.548 114 S N 0.624 116.372 115.700 0.080 0.000 2.579 114 S HA 0.297 5.193 4.470 0.710 0.000 0.275 114 S C 0.063 174.749 174.600 0.144 0.000 1.345 114 S CA -0.735 57.504 58.200 0.064 0.000 1.031 114 S CB 0.479 63.698 63.200 0.031 0.000 0.892 114 S HN 0.600 nan 8.310 nan 0.000 0.529 115 V N 2.793 122.783 119.914 0.126 0.000 2.775 115 V HA 0.202 4.747 4.120 0.710 0.000 0.299 115 V C 0.051 176.291 176.094 0.243 0.000 1.062 115 V CA -0.271 62.188 62.300 0.265 0.000 1.063 115 V CB 1.209 33.181 31.823 0.248 0.000 0.994 115 V HN 0.631 nan 8.190 nan 0.000 0.483 116 V N 6.453 126.551 119.914 0.307 0.000 2.409 116 V HA 0.353 4.898 4.120 0.710 0.000 0.291 116 V C -2.502 173.630 176.094 0.064 0.000 1.020 116 V CA -1.916 60.498 62.300 0.190 0.000 0.848 116 V CB 1.840 33.811 31.823 0.247 0.000 0.990 116 V HN 0.774 nan 8.190 nan 0.000 0.430 117 P HA 0.306 nan 4.420 nan 0.000 0.281 117 P C -0.784 176.431 177.300 -0.141 0.000 1.286 117 P CA -0.098 62.765 63.100 -0.395 0.000 0.772 117 P CB 0.867 32.375 31.700 -0.320 0.000 0.862 118 V N 5.544 125.430 119.914 -0.047 0.000 2.380 118 V HA 0.278 4.824 4.120 0.710 0.000 0.268 118 V C -0.161 176.010 176.094 0.128 0.000 1.008 118 V CA -0.340 61.980 62.300 0.035 0.000 0.823 118 V CB 0.707 32.622 31.823 0.154 0.000 1.053 118 V HN 0.371 nan 8.190 nan 0.000 0.446 119 L N 2.060 123.329 121.223 0.077 0.000 2.216 119 L HA 0.664 5.430 4.340 0.710 0.000 0.260 119 L C 0.218 177.263 176.870 0.291 0.000 1.036 119 L CA -0.573 54.441 54.840 0.290 0.000 0.914 119 L CB 1.579 43.758 42.059 0.199 0.000 1.501 119 L HN 0.675 nan 8.230 nan 0.000 0.485 120 Q N 0.253 120.309 119.800 0.427 0.000 2.427 120 Q HA 0.443 5.209 4.340 0.710 0.000 0.232 120 Q C -1.032 175.073 176.000 0.175 0.000 1.018 120 Q CA -0.621 55.410 55.803 0.380 0.000 0.965 120 Q CB 2.568 31.579 28.738 0.455 0.000 1.232 120 Q HN 0.402 nan 8.270 nan 0.000 0.510 121 K N -0.260 120.222 120.400 0.136 0.000 2.354 121 K HA 0.583 5.329 4.320 0.710 0.000 0.238 121 K C -0.568 176.075 176.600 0.072 0.000 1.068 121 K CA -0.717 55.620 56.287 0.083 0.000 0.925 121 K CB 1.929 34.464 32.500 0.058 0.000 1.286 121 K HN 0.562 nan 8.250 nan 0.000 0.500 122 V N 0.000 119.945 119.914 0.052 0.000 2.409 122 V HA 0.000 4.546 4.120 0.710 0.000 0.244 122 V CA 0.000 62.325 62.300 0.042 0.000 1.235 122 V CB 0.000 31.845 31.823 0.036 0.000 1.184 122 V HN 0.000 nan 8.190 nan 0.000 0.556