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 3b9k_1_A DATA FIRST_RESID 4 DATA SEQUENCE APELRIFPKK MDAELGQKVD LVCEVLGSVS QGCSWLFQNS SSKLPQPTFV DATA SEQUENCE VYMASSHNKI TWDEKLNSSK LFSAMRDTNN KYVLTLNKFS KENEGYYFCS DATA SEQUENCE VISNSVMYFS SVVPVLQK 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 0.000 177.471 177.584 -0.189 0.000 1.274 4 A CA 0.000 51.978 52.037 -0.098 0.000 0.836 4 A CB 0.000 18.985 19.000 -0.025 0.000 0.831 5 P HA 0.471 nan 4.420 nan 0.000 0.275 5 P C -0.369 176.769 177.300 -0.270 0.000 1.227 5 P CA 0.118 62.972 63.100 -0.409 0.000 0.781 5 P CB 0.833 32.127 31.700 -0.677 0.000 0.906 6 E N 1.469 121.588 120.200 -0.137 0.000 2.248 6 E HA 0.425 4.775 4.350 0.000 0.000 0.267 6 E C -1.486 175.088 176.600 -0.043 0.000 0.877 6 E CA -0.768 55.602 56.400 -0.051 0.000 0.759 6 E CB 1.002 30.692 29.700 -0.017 0.000 1.182 6 E HN 0.220 nan 8.360 nan 0.000 0.418 7 L N 4.641 125.852 121.223 -0.021 0.000 2.295 7 L HA 0.387 4.727 4.340 0.000 0.000 0.281 7 L C -0.508 176.331 176.870 -0.052 0.000 1.018 7 L CA -0.493 54.325 54.840 -0.036 0.000 0.841 7 L CB 0.949 42.983 42.059 -0.041 0.000 1.218 7 L HN 0.297 nan 8.230 nan 0.000 0.424 8 R N 3.812 124.274 120.500 -0.063 0.000 2.265 8 R HA 0.535 4.875 4.340 0.000 0.000 0.319 8 R C -0.613 175.492 176.300 -0.325 0.000 1.006 8 R CA -0.496 55.486 56.100 -0.196 0.000 0.880 8 R CB 1.687 31.936 30.300 -0.086 0.000 1.077 8 R HN 0.565 nan 8.270 nan 0.000 0.454 9 I N 3.009 123.289 120.570 -0.482 0.000 2.474 9 I HA 0.524 4.694 4.170 0.000 0.000 0.294 9 I C -1.350 174.415 176.117 -0.588 0.000 1.005 9 I CA -0.810 60.300 61.300 -0.316 0.000 1.113 9 I CB 0.916 38.901 38.000 -0.024 0.000 1.289 9 I HN 0.333 nan 8.210 nan 0.000 0.436 10 F N 7.207 127.258 119.950 0.169 0.000 2.578 10 F HA 0.593 5.120 4.527 0.000 0.000 0.311 10 F C -2.289 173.586 175.800 0.126 0.000 1.094 10 F CA -2.072 56.004 58.000 0.126 0.000 0.923 10 F CB 1.620 40.675 39.000 0.092 0.000 1.230 10 F HN 0.269 nan 8.300 nan 0.000 0.450 11 P HA 0.221 nan 4.420 nan 0.000 0.276 11 P C -0.083 177.329 177.300 0.186 0.000 1.252 11 P CA -0.448 62.812 63.100 0.266 0.000 0.802 11 P CB 1.416 33.217 31.700 0.168 0.000 1.035 12 K N 0.060 120.558 120.400 0.163 0.000 2.280 12 K HA -0.044 4.276 4.320 0.000 0.000 0.202 12 K C 0.745 177.418 176.600 0.121 0.000 1.047 12 K CA 1.384 57.733 56.287 0.102 0.000 0.942 12 K CB -0.017 32.536 32.500 0.088 0.000 0.739 12 K HN 0.431 nan 8.250 nan 0.000 0.457 13 K N -0.706 119.769 120.400 0.124 0.000 2.548 13 K HA 0.404 4.724 4.320 0.000 0.000 0.282 13 K C -1.596 175.064 176.600 0.101 0.000 1.006 13 K CA -0.956 55.405 56.287 0.124 0.000 0.892 13 K CB 1.807 34.373 32.500 0.111 0.000 1.499 13 K HN -0.208 nan 8.250 nan 0.000 0.433 14 M N 1.541 121.194 119.600 0.090 0.000 2.284 14 M HA 0.272 4.752 4.480 0.000 0.000 0.281 14 M C -2.158 174.156 176.300 0.023 0.000 1.083 14 M CA -0.318 55.011 55.300 0.049 0.000 0.965 14 M CB 1.902 34.528 32.600 0.044 0.000 1.717 14 M HN 0.458 nan 8.290 nan 0.000 0.479 15 D N 4.527 124.917 120.400 -0.016 0.000 2.493 15 D HA 0.546 5.186 4.640 0.000 0.000 0.235 15 D C -0.579 175.635 176.300 -0.143 0.000 1.117 15 D CA 0.047 54.015 54.000 -0.052 0.000 0.930 15 D CB 1.097 41.879 40.800 -0.030 0.000 1.010 15 D HN 0.785 nan 8.370 nan 0.000 0.514 16 A N 2.533 125.187 122.820 -0.277 0.000 2.257 16 A HA 0.404 4.724 4.320 0.000 0.000 0.289 16 A C 0.464 177.693 177.584 -0.591 0.000 1.095 16 A CA -0.453 51.276 52.037 -0.514 0.000 0.836 16 A CB 1.263 19.748 19.000 -0.859 0.000 1.111 16 A HN 0.373 nan 8.150 nan 0.000 0.497 17 E N -0.012 119.877 120.200 -0.518 0.000 2.249 17 E HA 0.409 4.759 4.350 0.000 0.000 0.263 17 E C -0.946 175.459 176.600 -0.325 0.000 0.950 17 E CA -0.827 55.366 56.400 -0.346 0.000 0.827 17 E CB 1.412 31.013 29.700 -0.166 0.000 1.220 17 E HN 0.544 nan 8.360 nan 0.000 0.411 18 L N 1.218 122.405 121.223 -0.058 0.000 2.499 18 L HA 0.042 4.382 4.340 0.000 0.000 0.273 18 L C 1.317 178.245 176.870 0.096 0.000 1.195 18 L CA 1.137 56.075 54.840 0.164 0.000 0.882 18 L CB -0.031 42.110 42.059 0.136 0.000 1.133 18 L HN 1.060 nan 8.230 nan 0.000 0.483 19 G N 2.000 110.898 108.800 0.164 0.000 2.345 19 G HA2 -0.252 3.708 3.960 0.000 0.000 0.218 19 G HA3 -0.252 3.708 3.960 0.000 0.000 0.218 19 G C 0.241 175.175 174.900 0.057 0.000 1.058 19 G CA 0.147 45.294 45.100 0.078 0.000 0.632 19 G HN 0.695 nan 8.290 nan 0.000 0.508 20 Q N 1.623 121.438 119.800 0.025 0.000 2.395 20 Q HA 0.487 4.827 4.340 0.000 0.000 0.271 20 Q C 0.328 176.340 176.000 0.019 0.000 1.026 20 Q CA 0.216 56.013 55.803 -0.011 0.000 0.900 20 Q CB 0.945 29.641 28.738 -0.070 0.000 1.266 20 Q HN 0.496 nan 8.270 nan 0.000 0.430 21 K N 1.571 121.969 120.400 -0.003 0.000 2.355 21 K HA 0.259 4.579 4.320 0.000 0.000 0.270 21 K C -1.286 175.306 176.600 -0.013 0.000 1.003 21 K CA -0.397 55.886 56.287 -0.007 0.000 0.957 21 K CB 0.734 33.223 32.500 -0.018 0.000 0.939 21 K HN 0.551 nan 8.250 nan 0.000 0.482 22 V N 3.842 123.748 119.914 -0.015 0.000 2.567 22 V HA 0.153 4.273 4.120 0.000 0.000 0.298 22 V C -1.326 174.729 176.094 -0.065 0.000 1.047 22 V CA -1.047 61.235 62.300 -0.031 0.000 0.880 22 V CB 1.812 33.628 31.823 -0.012 0.000 1.009 22 V HN 0.816 nan 8.190 nan 0.000 0.429 23 D N 4.904 125.275 120.400 -0.049 0.000 2.232 23 D HA 0.561 5.201 4.640 0.000 0.000 0.242 23 D C -0.470 175.801 176.300 -0.049 0.000 1.093 23 D CA 0.005 53.972 54.000 -0.055 0.000 0.845 23 D CB 2.182 42.974 40.800 -0.014 0.000 1.124 23 D HN 0.343 nan 8.370 nan 0.000 0.467 24 L N 2.320 123.466 121.223 -0.129 0.000 2.316 24 L HA 0.395 4.735 4.340 0.000 0.000 0.280 24 L C -0.430 176.513 176.870 0.122 0.000 1.006 24 L CA -0.903 53.896 54.840 -0.069 0.000 0.836 24 L CB 1.773 43.596 42.059 -0.392 0.000 1.221 24 L HN -0.040 nan 8.230 nan 0.000 0.418 25 V N 2.570 122.669 119.914 0.308 0.000 2.398 25 V HA 0.356 4.476 4.120 0.000 0.000 0.286 25 V C -0.341 176.040 176.094 0.479 0.000 1.026 25 V CA -0.483 62.048 62.300 0.385 0.000 0.868 25 V CB 1.905 33.902 31.823 0.290 0.000 0.982 25 V HN 0.889 nan 8.190 nan 0.000 0.443 26 C N 5.411 124.994 119.300 0.472 0.000 2.408 26 C HA 0.707 5.167 4.460 0.000 0.000 0.321 26 C C -0.369 174.745 174.990 0.207 0.000 1.245 26 C CA -0.472 58.678 59.018 0.220 0.000 1.523 26 C CB 0.781 28.433 27.740 -0.146 0.000 2.178 26 C HN 1.037 nan 8.230 nan 0.000 0.488 27 E N 4.537 124.828 120.200 0.151 0.000 2.185 27 E HA 0.568 4.918 4.350 0.000 0.000 0.261 27 E C -1.460 175.196 176.600 0.093 0.000 0.879 27 E CA -0.414 56.080 56.400 0.157 0.000 0.756 27 E CB 1.564 31.398 29.700 0.222 0.000 1.152 27 E HN 0.631 nan 8.360 nan 0.000 0.416 28 V N 6.608 126.585 119.914 0.105 0.000 2.364 28 V HA 0.291 4.411 4.120 0.000 0.000 0.272 28 V C 0.226 176.331 176.094 0.018 0.000 1.036 28 V CA -0.341 61.984 62.300 0.041 0.000 0.880 28 V CB 0.662 32.523 31.823 0.063 0.000 0.991 28 V HN 0.694 nan 8.190 nan 0.000 0.460 29 L N 3.746 124.961 121.223 -0.013 0.000 2.331 29 L HA 0.929 5.269 4.340 0.000 0.000 0.268 29 L C 0.787 177.625 176.870 -0.053 0.000 1.015 29 L CA -0.365 54.465 54.840 -0.017 0.000 0.807 29 L CB 1.636 43.695 42.059 0.001 0.000 1.293 29 L HN 0.843 nan 8.230 nan 0.000 0.451 30 G N 0.428 109.202 108.800 -0.043 0.000 2.757 30 G HA2 -0.232 3.728 3.960 0.000 0.000 0.686 30 G HA3 -0.232 3.728 3.960 0.000 0.000 0.686 30 G C -0.159 174.703 174.900 -0.064 0.000 1.452 30 G CA -0.234 44.830 45.100 -0.060 0.000 0.922 30 G HN 0.616 nan 8.290 nan 0.000 0.588 31 S N 0.636 116.304 115.700 -0.054 0.000 2.671 31 S HA 0.362 4.832 4.470 0.000 0.000 0.331 31 S C 1.301 175.864 174.600 -0.061 0.000 1.182 31 S CA 0.347 58.521 58.200 -0.044 0.000 1.276 31 S CB -1.027 62.155 63.200 -0.030 0.000 1.360 31 S HN 1.989 nan 8.310 nan 0.000 0.563 32 V N 3.169 123.047 119.914 -0.061 0.000 3.743 32 V HA 0.734 4.854 4.120 0.000 0.000 0.274 32 V C 1.000 177.075 176.094 -0.031 0.000 1.001 32 V CA 0.496 62.755 62.300 -0.069 0.000 0.890 32 V CB 0.774 32.553 31.823 -0.074 0.000 1.225 32 V HN 0.660 nan 8.190 nan 0.000 0.411 33 S N -2.279 113.409 115.700 -0.019 0.000 3.640 33 S HA 0.309 4.779 4.470 0.000 0.000 0.246 33 S C 0.621 175.237 174.600 0.027 0.000 1.133 33 S CA -0.039 58.165 58.200 0.007 0.000 0.882 33 S CB 0.039 63.245 63.200 0.010 0.000 1.015 33 S HN 0.886 nan 8.310 nan 0.000 0.469 34 Q N 0.298 120.114 119.800 0.028 0.000 2.385 34 Q HA 0.614 4.954 4.340 0.000 0.000 0.262 34 Q C 0.620 176.632 176.000 0.021 0.000 1.050 34 Q CA -0.456 55.386 55.803 0.066 0.000 0.903 34 Q CB 1.130 29.927 28.738 0.098 0.000 1.325 34 Q HN 0.447 nan 8.270 nan 0.000 0.485 35 G N -0.396 108.423 108.800 0.032 0.000 2.467 35 G HA2 0.211 4.171 3.960 0.000 0.000 0.243 35 G HA3 0.211 4.171 3.960 0.000 0.000 0.243 35 G C -0.860 173.746 174.900 -0.490 0.000 1.521 35 G CA 0.034 44.938 45.100 -0.327 0.000 1.055 35 G HN 0.625 nan 8.290 nan 0.000 0.553 36 C N -1.766 116.950 119.300 -0.973 0.000 3.006 36 C HA 0.701 5.161 4.460 0.000 0.000 0.359 36 C C -0.388 174.220 174.990 -0.637 0.000 1.103 36 C CA -0.635 57.879 59.018 -0.839 0.000 1.286 36 C CB 0.782 27.647 27.740 -1.458 0.000 1.694 36 C HN 0.642 nan 8.230 nan 0.000 0.511 37 S N 3.230 118.760 115.700 -0.283 0.000 2.472 37 S HA 0.694 5.164 4.470 0.000 0.000 0.303 37 S C -1.290 173.183 174.600 -0.211 0.000 1.099 37 S CA -0.238 57.949 58.200 -0.022 0.000 1.077 37 S CB 0.786 64.138 63.200 0.252 0.000 1.031 37 S HN 0.711 nan 8.310 nan 0.000 0.487 38 W N 3.398 124.576 121.300 -0.204 0.000 2.469 38 W HA 0.666 5.327 4.660 0.001 0.000 0.320 38 W C -0.685 175.661 176.519 -0.288 0.000 1.086 38 W CA -0.585 56.614 57.345 -0.242 0.000 1.211 38 W CB 0.779 30.076 29.460 -0.271 0.000 1.298 38 W HN 0.356 nan 8.180 nan 0.000 0.525 39 L N 4.281 125.466 121.223 -0.063 0.000 2.371 39 L HA 0.680 5.020 4.340 0.000 0.000 0.262 39 L C -0.710 176.088 176.870 -0.119 0.000 1.006 39 L CA -1.272 53.442 54.840 -0.210 0.000 0.818 39 L CB 1.471 43.178 42.059 -0.586 0.000 1.354 39 L HN 0.304 nan 8.230 nan 0.000 0.415 40 F N -0.174 119.615 119.950 -0.268 0.000 2.626 40 F HA 0.609 5.136 4.527 -0.000 0.000 0.311 40 F C -1.438 174.293 175.800 -0.116 0.000 1.088 40 F CA -0.893 56.906 58.000 -0.335 0.000 0.949 40 F CB 1.789 40.216 39.000 -0.956 0.000 1.322 40 F HN 0.457 nan 8.300 nan 0.000 0.461 41 Q N 2.962 122.481 119.800 -0.468 0.000 2.325 41 Q HA 0.278 4.618 4.340 0.000 0.000 0.262 41 Q C -0.976 174.533 176.000 -0.818 0.000 0.968 41 Q CA -0.977 54.533 55.803 -0.489 0.000 0.877 41 Q CB 1.506 30.219 28.738 -0.042 0.000 1.253 41 Q HN 0.568 nan 8.270 nan 0.000 0.448 42 N N 0.922 119.099 118.700 -0.871 0.000 2.470 42 N HA 0.007 4.747 4.740 0.000 0.000 0.268 42 N C 0.550 175.957 175.510 -0.170 0.000 1.136 42 N CA 0.151 52.872 53.050 -0.549 0.000 0.961 42 N CB 1.184 39.468 38.487 -0.340 0.000 1.067 42 N HN 0.618 nan 8.380 nan 0.000 0.468 43 S N 1.065 116.730 115.700 -0.058 0.000 2.425 43 S HA 0.040 4.510 4.470 0.000 0.000 0.225 43 S C 0.931 175.544 174.600 0.022 0.000 1.024 43 S CA 0.036 58.255 58.200 0.032 0.000 0.951 43 S CB -0.003 63.233 63.200 0.060 0.000 0.796 43 S HN 0.416 nan 8.310 nan 0.000 0.498 44 S N 2.290 118.000 115.700 0.016 0.000 2.624 44 S HA 0.434 4.904 4.470 0.000 0.000 0.263 44 S C 0.374 174.977 174.600 0.004 0.000 1.287 44 S CA 0.178 58.389 58.200 0.018 0.000 0.990 44 S CB 0.747 63.964 63.200 0.029 0.000 0.950 44 S HN 1.228 nan 8.310 nan 0.000 0.561 45 S N 0.636 116.342 115.700 0.010 0.000 3.436 45 S HA -0.162 4.308 4.470 0.000 0.000 0.393 45 S C -0.352 174.243 174.600 -0.009 0.000 0.914 45 S CA 0.119 58.322 58.200 0.005 0.000 1.317 45 S CB -1.405 61.803 63.200 0.014 0.000 0.920 45 S HN 0.607 nan 8.310 nan 0.000 0.564 46 K N 2.053 122.450 120.400 -0.004 0.000 2.160 46 K HA 0.127 4.447 4.320 0.000 0.000 0.263 46 K C 0.189 176.782 176.600 -0.013 0.000 1.120 46 K CA 0.498 56.779 56.287 -0.009 0.000 1.115 46 K CB -0.456 32.043 32.500 -0.001 0.000 0.971 46 K HN 0.704 nan 8.250 nan 0.000 0.400 47 L N 5.313 126.521 121.223 -0.025 0.000 2.427 47 L HA 0.244 4.584 4.340 0.000 0.000 0.264 47 L C -1.254 175.596 176.870 -0.034 0.000 0.989 47 L CA -1.686 53.141 54.840 -0.022 0.000 0.865 47 L CB 1.757 43.808 42.059 -0.013 0.000 1.209 47 L HN 0.162 nan 8.230 nan 0.000 0.430 48 P HA -0.203 nan 4.420 nan 0.000 0.223 48 P C 0.430 177.710 177.300 -0.034 0.000 1.144 48 P CA 0.771 63.847 63.100 -0.040 0.000 0.783 48 P CB 0.315 31.990 31.700 -0.040 0.000 0.771 49 Q N 1.635 121.425 119.800 -0.018 0.000 2.244 49 Q HA 0.111 4.451 4.340 0.000 0.000 0.278 49 Q C -2.130 173.880 176.000 0.018 0.000 1.093 49 Q CA -1.679 54.129 55.803 0.009 0.000 0.916 49 Q CB 0.226 28.974 28.738 0.017 0.000 1.159 49 Q HN 0.111 nan 8.270 nan 0.000 0.384 50 P HA 0.045 nan 4.420 nan 0.000 0.271 50 P C -1.078 176.286 177.300 0.107 0.000 1.216 50 P CA -0.011 63.156 63.100 0.112 0.000 0.776 50 P CB 0.878 32.774 31.700 0.327 0.000 0.881 51 T N -0.397 114.216 114.554 0.098 0.000 2.888 51 T HA 0.516 4.866 4.350 0.000 0.000 0.284 51 T C -0.449 174.383 174.700 0.220 0.000 1.017 51 T CA -0.784 61.419 62.100 0.171 0.000 1.022 51 T CB 0.657 69.636 68.868 0.185 0.000 1.013 51 T HN 0.171 nan 8.240 nan 0.000 0.465 52 F N 2.975 122.973 119.950 0.080 0.000 2.467 52 F HA 0.445 4.972 4.527 -0.000 0.000 0.362 52 F C 0.632 176.485 175.800 0.087 0.000 1.090 52 F CA -0.381 57.656 58.000 0.062 0.000 1.202 52 F CB 0.489 39.522 39.000 0.055 0.000 1.113 52 F HN 0.411 nan 8.300 nan 0.000 0.541 53 V N 5.417 125.001 119.914 -0.550 0.000 2.502 53 V HA 0.148 4.268 4.120 0.000 0.000 0.234 53 V C 0.076 175.670 176.094 -0.834 0.000 1.072 53 V CA 0.677 62.659 62.300 -0.529 0.000 1.094 53 V CB 0.065 31.595 31.823 -0.489 0.000 0.761 53 V HN 0.589 nan 8.190 nan 0.000 0.489 54 V N -1.359 117.960 119.914 -0.993 0.000 3.147 54 V HA 0.506 4.626 4.120 0.000 0.000 0.306 54 V C -1.510 174.348 176.094 -0.393 0.000 1.209 54 V CA -0.897 60.867 62.300 -0.892 0.000 1.023 54 V CB 2.292 33.453 31.823 -1.104 0.000 1.059 54 V HN 0.357 nan 8.190 nan 0.000 0.435 55 Y N 2.245 122.436 120.300 -0.180 0.000 2.485 55 Y HA 0.858 5.408 4.550 -0.000 0.000 0.345 55 Y C -0.668 175.188 175.900 -0.073 0.000 0.998 55 Y CA -0.974 57.132 58.100 0.010 0.000 1.059 55 Y CB 2.223 40.805 38.460 0.204 0.000 1.234 55 Y HN 0.680 nan 8.280 nan 0.000 0.461 56 M N 4.917 124.079 119.600 -0.730 0.000 2.393 56 M HA 0.616 5.096 4.480 0.000 0.000 0.299 56 M C -0.631 175.217 176.300 -0.754 0.000 1.103 56 M CA -1.006 54.014 55.300 -0.466 0.000 0.910 56 M CB 2.187 34.758 32.600 -0.047 0.000 1.659 56 M HN 0.840 nan 8.290 nan 0.000 0.445 57 A N 1.303 123.890 122.820 -0.389 0.000 2.483 57 A HA 0.323 4.643 4.320 0.000 0.000 0.238 57 A C 1.021 178.522 177.584 -0.139 0.000 1.070 57 A CA 0.263 52.106 52.037 -0.322 0.000 0.770 57 A CB 0.176 18.836 19.000 -0.567 0.000 1.008 57 A HN 1.020 nan 8.150 nan 0.000 0.497 58 S N 0.778 116.433 115.700 -0.076 0.000 2.395 58 S HA -0.111 4.359 4.470 0.000 0.000 0.225 58 S C 1.645 176.228 174.600 -0.029 0.000 1.027 58 S CA 1.378 59.607 58.200 0.049 0.000 0.965 58 S CB -0.489 62.752 63.200 0.068 0.000 0.812 58 S HN 1.303 nan 8.310 nan 0.000 0.482 59 S N 1.930 117.596 115.700 -0.056 0.000 2.877 59 S HA 0.167 4.637 4.470 0.000 0.000 0.230 59 S C 0.958 175.561 174.600 0.005 0.000 0.999 59 S CA -0.193 58.002 58.200 -0.010 0.000 0.866 59 S CB -1.138 62.088 63.200 0.044 0.000 0.819 59 S HN 0.812 nan 8.310 nan 0.000 0.607 60 H N 1.942 121.036 119.070 0.041 0.000 2.671 60 H HA 0.395 4.951 4.556 -0.000 0.000 0.372 60 H C -1.062 174.294 175.328 0.047 0.000 1.227 60 H CA -0.237 55.836 56.048 0.041 0.000 1.426 60 H CB 0.038 29.828 29.762 0.047 0.000 1.480 60 H HN 0.188 nan 8.280 nan 0.000 0.611 61 N N 2.057 120.867 118.700 0.183 0.000 2.918 61 N HA 0.211 4.951 4.740 0.000 0.000 0.247 61 N C -0.786 174.812 175.510 0.146 0.000 1.117 61 N CA -0.120 52.989 53.050 0.100 0.000 1.005 61 N CB 0.635 39.174 38.487 0.087 0.000 1.297 61 N HN 0.475 nan 8.380 nan 0.000 0.513 62 K N 1.240 121.700 120.400 0.099 0.000 2.498 62 K HA 0.561 4.881 4.320 0.000 0.000 0.254 62 K C -1.107 175.551 176.600 0.096 0.000 0.933 62 K CA -0.507 55.868 56.287 0.146 0.000 0.806 62 K CB 2.014 34.671 32.500 0.261 0.000 1.301 62 K HN 0.212 nan 8.250 nan 0.000 0.432 63 I N 2.762 123.397 120.570 0.107 0.000 2.439 63 I HA 0.257 4.427 4.170 0.000 0.000 0.285 63 I C -0.503 175.671 176.117 0.095 0.000 1.021 63 I CA -0.760 60.566 61.300 0.042 0.000 1.091 63 I CB 2.016 40.037 38.000 0.034 0.000 1.242 63 I HN 0.584 nan 8.210 nan 0.000 0.439 64 T N 0.805 115.414 114.554 0.091 0.000 2.812 64 T HA 0.553 4.903 4.350 0.000 0.000 0.282 64 T C -0.962 173.806 174.700 0.114 0.000 0.990 64 T CA -0.594 61.619 62.100 0.189 0.000 0.960 64 T CB 0.984 69.997 68.868 0.242 0.000 0.948 64 T HN 0.372 nan 8.240 nan 0.000 0.438 65 W N 0.967 122.369 121.300 0.169 0.000 2.390 65 W HA 0.460 5.121 4.660 0.000 0.000 0.362 65 W C 0.357 177.003 176.519 0.210 0.000 1.206 65 W CA -0.731 56.667 57.345 0.089 0.000 1.355 65 W CB 0.533 30.023 29.460 0.051 0.000 1.278 65 W HN 0.676 nan 8.180 nan 0.000 0.653 66 D N 1.346 121.988 120.400 0.403 0.000 2.359 66 D HA -0.062 4.578 4.640 0.000 0.000 0.273 66 D C 1.345 177.836 176.300 0.318 0.000 1.362 66 D CA 0.478 54.739 54.000 0.434 0.000 1.010 66 D CB 0.490 41.487 40.800 0.330 0.000 1.090 66 D HN 0.475 nan 8.370 nan 0.000 0.521 67 E N 3.311 123.680 120.200 0.282 0.000 2.095 67 E HA -0.406 3.944 4.350 0.000 0.000 0.212 67 E C 1.641 178.327 176.600 0.144 0.000 1.044 67 E CA 1.135 57.647 56.400 0.186 0.000 0.857 67 E CB -0.184 29.602 29.700 0.144 0.000 0.764 67 E HN 0.426 nan 8.360 nan 0.000 0.462 68 K N 0.394 120.882 120.400 0.146 0.000 2.127 68 K HA -0.186 4.134 4.320 0.000 0.000 0.208 68 K C 1.903 178.565 176.600 0.103 0.000 1.047 68 K CA 1.959 58.314 56.287 0.113 0.000 0.927 68 K CB 0.027 32.599 32.500 0.118 0.000 0.716 68 K HN 0.313 nan 8.250 nan 0.000 0.450 69 L N -1.281 120.018 121.223 0.126 0.000 2.694 69 L HA 0.124 4.464 4.340 0.000 0.000 0.228 69 L C 0.362 177.281 176.870 0.081 0.000 1.048 69 L CA -0.146 54.759 54.840 0.108 0.000 0.887 69 L CB 0.255 42.401 42.059 0.144 0.000 1.265 69 L HN -0.109 nan 8.230 nan 0.000 0.492 70 N N -0.335 118.424 118.700 0.099 0.000 2.635 70 N HA 0.175 4.915 4.740 0.000 0.000 0.307 70 N C 0.740 176.192 175.510 -0.097 0.000 1.433 70 N CA 0.025 53.083 53.050 0.013 0.000 0.973 70 N CB 1.125 39.684 38.487 0.120 0.000 1.304 70 N HN -0.068 nan 8.380 nan 0.000 0.507 71 S N -0.443 115.224 115.700 -0.055 0.000 2.377 71 S HA -0.016 4.454 4.470 0.000 0.000 0.223 71 S C 1.004 175.514 174.600 -0.151 0.000 1.030 71 S CA 0.259 58.409 58.200 -0.083 0.000 0.970 71 S CB 0.121 63.310 63.200 -0.018 0.000 0.830 71 S HN 0.526 nan 8.310 nan 0.000 0.473 72 S N 1.395 117.017 115.700 -0.130 0.000 2.554 72 S HA 0.603 5.073 4.470 0.000 0.000 0.278 72 S C -0.851 173.616 174.600 -0.222 0.000 1.242 72 S CA -0.796 57.310 58.200 -0.156 0.000 1.051 72 S CB 1.261 64.397 63.200 -0.106 0.000 0.986 72 S HN -0.016 nan 8.310 nan 0.000 0.502 73 K N 1.987 122.228 120.400 -0.264 0.000 2.213 73 K HA 0.501 4.821 4.320 0.000 0.000 0.270 73 K C 0.148 176.566 176.600 -0.303 0.000 1.002 73 K CA -0.351 55.725 56.287 -0.352 0.000 0.868 73 K CB 1.268 33.526 32.500 -0.403 0.000 1.093 73 K HN 0.662 nan 8.250 nan 0.000 0.454 74 L N 2.087 123.077 121.223 -0.388 0.000 2.537 74 L HA 0.321 4.661 4.340 0.000 0.000 0.224 74 L C -0.246 176.233 176.870 -0.651 0.000 1.065 74 L CA 0.149 54.661 54.840 -0.547 0.000 0.860 74 L CB 0.321 41.932 42.059 -0.747 0.000 1.086 74 L HN 0.507 nan 8.230 nan 0.000 0.482 75 F N -1.018 118.824 119.950 -0.181 0.000 2.440 75 F HA 0.424 4.951 4.527 0.000 0.000 0.328 75 F C 0.518 176.319 175.800 0.002 0.000 1.070 75 F CA -0.688 57.279 58.000 -0.056 0.000 1.011 75 F CB 1.542 40.626 39.000 0.140 0.000 1.226 75 F HN -0.354 nan 8.300 nan 0.000 0.491 76 S N 0.822 116.721 115.700 0.331 0.000 2.521 76 S HA 0.860 5.330 4.470 0.000 0.000 0.295 76 S C -1.075 173.711 174.600 0.310 0.000 1.098 76 S CA -0.482 57.906 58.200 0.313 0.000 0.999 76 S CB 1.049 64.319 63.200 0.117 0.000 1.034 76 S HN 0.905 nan 8.310 nan 0.000 0.483 77 A N 4.879 127.912 122.820 0.356 0.000 2.350 77 A HA 0.932 5.252 4.320 0.000 0.000 0.324 77 A C -0.379 177.247 177.584 0.070 0.000 1.118 77 A CA -0.856 51.225 52.037 0.074 0.000 0.783 77 A CB 0.928 19.805 19.000 -0.205 0.000 1.236 77 A HN 1.173 nan 8.150 nan 0.000 0.457 78 M N 0.718 120.337 119.600 0.032 0.000 2.682 78 M HA 0.668 5.148 4.480 0.000 0.000 0.272 78 M C -0.993 175.310 176.300 0.005 0.000 1.232 78 M CA -0.692 54.623 55.300 0.025 0.000 0.849 78 M CB 1.945 34.558 32.600 0.021 0.000 1.695 78 M HN 0.567 nan 8.290 nan 0.000 0.481 79 R N 1.014 121.484 120.500 -0.050 0.000 2.439 79 R HA 0.470 4.810 4.340 0.000 0.000 0.310 79 R C -1.789 174.420 176.300 -0.152 0.000 0.955 79 R CA -0.443 55.555 56.100 -0.169 0.000 0.853 79 R CB 1.401 31.559 30.300 -0.237 0.000 1.171 79 R HN 0.790 nan 8.270 nan 0.000 0.449 80 D N 2.623 122.926 120.400 -0.162 0.000 2.210 80 D HA 0.271 4.911 4.640 0.000 0.000 0.249 80 D C 0.212 176.421 176.300 -0.152 0.000 1.078 80 D CA 0.507 54.437 54.000 -0.117 0.000 0.875 80 D CB 1.640 42.394 40.800 -0.077 0.000 1.175 80 D HN 0.618 nan 8.370 nan 0.000 0.440 81 T N 2.095 116.584 114.554 -0.109 0.000 1.611 81 T HA -0.288 4.062 4.350 0.000 0.000 0.771 81 T C 0.647 175.258 174.700 -0.150 0.000 0.998 81 T CA 0.850 62.888 62.100 -0.104 0.000 4.060 81 T CB -0.736 68.081 68.868 -0.086 0.000 2.308 81 T HN 0.585 nan 8.240 nan 0.000 0.396 82 N N 2.307 120.921 118.700 -0.143 0.000 2.187 82 N HA 0.237 4.977 4.740 0.000 0.000 0.212 82 N C 0.812 176.192 175.510 -0.217 0.000 1.152 82 N CA 0.241 53.195 53.050 -0.161 0.000 0.872 82 N CB 0.269 38.709 38.487 -0.078 0.000 1.025 82 N HN 0.612 nan 8.380 nan 0.000 0.514 83 N N -0.729 117.806 118.700 -0.274 0.000 2.036 83 N HA 0.022 4.762 4.740 0.000 0.000 0.228 83 N C -0.662 174.703 175.510 -0.241 0.000 1.368 83 N CA -0.035 52.898 53.050 -0.195 0.000 0.846 83 N CB 0.482 38.953 38.487 -0.026 0.000 1.145 83 N HN -0.093 nan 8.380 nan 0.000 0.502 84 K N 1.111 121.286 120.400 -0.376 0.000 2.293 84 K HA 0.267 4.587 4.320 0.000 0.000 0.267 84 K C -1.377 175.013 176.600 -0.350 0.000 1.010 84 K CA -0.449 55.727 56.287 -0.185 0.000 0.875 84 K CB 1.059 33.518 32.500 -0.068 0.000 1.106 84 K HN 0.040 nan 8.250 nan 0.000 0.450 85 Y N 1.019 121.369 120.300 0.084 0.000 2.331 85 Y HA 0.300 4.850 4.550 -0.000 0.000 0.338 85 Y C 0.125 176.241 175.900 0.360 0.000 0.992 85 Y CA -0.945 57.250 58.100 0.159 0.000 1.121 85 Y CB 1.602 40.109 38.460 0.077 0.000 1.184 85 Y HN 0.125 nan 8.280 nan 0.000 0.469 86 V N 5.613 125.732 119.914 0.342 0.000 2.407 86 V HA 0.347 4.467 4.120 0.000 0.000 0.291 86 V C -0.952 175.109 176.094 -0.055 0.000 1.018 86 V CA -0.716 61.684 62.300 0.167 0.000 0.842 86 V CB 1.627 33.490 31.823 0.066 0.000 0.996 86 V HN 0.553 nan 8.190 nan 0.000 0.426 87 L N 5.477 126.443 121.223 -0.428 0.000 2.296 87 L HA 0.763 5.103 4.340 0.000 0.000 0.286 87 L C 0.050 176.674 176.870 -0.410 0.000 1.023 87 L CA 0.679 55.103 54.840 -0.693 0.000 0.812 87 L CB 2.026 43.111 42.059 -1.623 0.000 1.223 87 L HN 0.648 nan 8.230 nan 0.000 0.421 88 T N 5.476 119.931 114.554 -0.165 0.000 2.856 88 T HA 0.590 4.940 4.350 0.000 0.000 0.283 88 T C -0.904 173.804 174.700 0.014 0.000 1.008 88 T CA -0.315 61.737 62.100 -0.080 0.000 0.997 88 T CB 1.243 70.092 68.868 -0.030 0.000 0.992 88 T HN 0.297 nan 8.240 nan 0.000 0.454 89 L N 4.297 125.498 121.223 -0.037 0.000 2.262 89 L HA 0.418 4.758 4.340 0.000 0.000 0.288 89 L C 1.139 177.962 176.870 -0.078 0.000 1.035 89 L CA 0.008 54.807 54.840 -0.068 0.000 0.820 89 L CB 0.436 42.463 42.059 -0.053 0.000 1.204 89 L HN 0.642 nan 8.230 nan 0.000 0.424 90 N N 2.176 120.800 118.700 -0.127 0.000 2.063 90 N HA -0.077 4.663 4.740 0.000 0.000 0.192 90 N C 0.325 175.795 175.510 -0.068 0.000 1.071 90 N CA 0.895 53.891 53.050 -0.090 0.000 0.858 90 N CB 0.020 38.441 38.487 -0.110 0.000 1.050 90 N HN 0.402 nan 8.380 nan 0.000 0.434 91 K N 0.904 121.245 120.400 -0.098 0.000 2.262 91 K HA 0.112 4.432 4.320 0.000 0.000 0.282 91 K C -1.274 175.299 176.600 -0.045 0.000 1.066 91 K CA -0.377 55.880 56.287 -0.050 0.000 0.901 91 K CB 0.313 32.773 32.500 -0.066 0.000 1.089 91 K HN 0.018 nan 8.250 nan 0.000 0.476 92 F N 4.253 124.143 119.950 -0.099 0.000 2.504 92 F HA 0.120 4.647 4.527 -0.000 0.000 0.369 92 F C -0.184 175.579 175.800 -0.062 0.000 1.082 92 F CA 0.509 58.460 58.000 -0.081 0.000 1.216 92 F CB 0.493 39.462 39.000 -0.052 0.000 1.108 92 F HN 0.607 nan 8.300 nan 0.000 0.554 93 S N 4.263 119.640 115.700 -0.537 0.000 2.851 93 S HA 0.390 4.860 4.470 0.000 0.000 0.313 93 S C 0.500 174.766 174.600 -0.556 0.000 1.163 93 S CA -0.916 57.085 58.200 -0.332 0.000 0.850 93 S CB 1.585 64.674 63.200 -0.186 0.000 1.245 93 S HN 0.553 nan 8.310 nan 0.000 0.558 94 K N 0.863 121.125 120.400 -0.230 0.000 2.097 94 K HA -0.001 4.319 4.320 0.000 0.000 0.206 94 K C 1.790 178.305 176.600 -0.142 0.000 1.049 94 K CA 1.715 57.913 56.287 -0.148 0.000 0.933 94 K CB -0.531 31.945 32.500 -0.041 0.000 0.717 94 K HN 0.668 nan 8.250 nan 0.000 0.442 95 E N 0.011 120.127 120.200 -0.140 0.000 2.147 95 E HA -0.233 4.117 4.350 0.000 0.000 0.199 95 E C 1.483 178.056 176.600 -0.045 0.000 1.005 95 E CA 1.370 57.723 56.400 -0.078 0.000 0.810 95 E CB -0.129 29.496 29.700 -0.125 0.000 0.736 95 E HN 0.374 nan 8.360 nan 0.000 0.460 96 N N 0.769 119.328 118.700 -0.235 0.000 2.376 96 N HA -0.073 4.667 4.740 0.000 0.000 0.177 96 N C 0.384 175.959 175.510 0.108 0.000 1.024 96 N CA 0.224 53.172 53.050 -0.171 0.000 0.893 96 N CB 0.126 38.349 38.487 -0.440 0.000 0.980 96 N HN 0.226 nan 8.380 nan 0.000 0.439 97 E N 0.498 120.682 120.200 -0.027 0.000 2.417 97 E HA 0.285 4.635 4.350 0.000 0.000 0.261 97 E C 0.229 176.979 176.600 0.250 0.000 1.000 97 E CA -0.079 56.409 56.400 0.146 0.000 0.919 97 E CB 0.233 29.986 29.700 0.089 0.000 0.955 97 E HN 0.296 nan 8.360 nan 0.000 0.455 98 G N 3.248 112.184 108.800 0.226 0.000 2.360 98 G HA2 0.059 4.019 3.960 0.000 0.000 0.276 98 G HA3 0.059 4.019 3.960 0.000 0.000 0.276 98 G C -1.889 172.899 174.900 -0.188 0.000 1.256 98 G CA -0.897 44.162 45.100 -0.068 0.000 0.890 98 G HN 0.401 nan 8.290 nan 0.000 0.486 99 Y N 0.353 120.701 120.300 0.081 0.000 2.335 99 Y HA 0.669 5.219 4.550 0.000 0.000 0.339 99 Y C -0.691 175.315 175.900 0.176 0.000 0.987 99 Y CA -0.399 57.807 58.100 0.175 0.000 1.140 99 Y CB 1.403 39.930 38.460 0.112 0.000 1.173 99 Y HN 0.392 nan 8.280 nan 0.000 0.486 100 Y N 4.731 125.334 120.300 0.504 0.000 2.335 100 Y HA 0.509 5.059 4.550 -0.000 0.000 0.338 100 Y C -0.406 175.841 175.900 0.579 0.000 0.977 100 Y CA -1.379 57.019 58.100 0.497 0.000 1.114 100 Y CB 0.890 39.579 38.460 0.381 0.000 1.182 100 Y HN 0.500 nan 8.280 nan 0.000 0.463 101 F N 0.743 120.968 119.950 0.458 0.000 2.691 101 F HA 0.915 5.442 4.527 0.000 0.000 0.334 101 F C -0.546 175.352 175.800 0.164 0.000 1.107 101 F CA -2.096 56.073 58.000 0.282 0.000 0.991 101 F CB 0.540 39.653 39.000 0.187 0.000 1.400 101 F HN 0.511 nan 8.300 nan 0.000 0.503 102 C N -0.735 118.547 119.300 -0.030 0.000 3.259 102 C HA 0.931 5.391 4.460 0.000 0.000 0.328 102 C C -0.548 174.413 174.990 -0.048 0.000 1.425 102 C CA -0.753 58.049 59.018 -0.360 0.000 1.465 102 C CB 1.146 28.196 27.740 -1.150 0.000 1.890 102 C HN 1.187 nan 8.230 nan 0.000 0.450 103 S N -0.610 114.976 115.700 -0.189 0.000 2.550 103 S HA 0.829 5.299 4.470 0.000 0.000 0.270 103 S C -0.967 173.500 174.600 -0.221 0.000 1.145 103 S CA 0.074 58.158 58.200 -0.195 0.000 0.852 103 S CB 1.515 64.603 63.200 -0.187 0.000 1.119 103 S HN 2.378 nan 8.310 nan 0.000 0.465 104 V N 1.454 121.252 119.914 -0.193 0.000 3.102 104 V HA 0.848 4.968 4.120 0.000 0.000 0.312 104 V C -0.810 175.259 176.094 -0.042 0.000 1.135 104 V CA -1.110 61.122 62.300 -0.114 0.000 1.022 104 V CB 1.568 33.317 31.823 -0.124 0.000 1.056 104 V HN 0.999 nan 8.190 nan 0.000 0.436 105 I N 0.011 120.581 120.570 0.000 0.000 2.418 105 I HA 0.855 5.025 4.170 0.000 0.000 0.287 105 I C -0.328 175.827 176.117 0.065 0.000 1.008 105 I CA -0.324 60.995 61.300 0.031 0.000 1.104 105 I CB 1.786 39.778 38.000 -0.012 0.000 1.264 105 I HN 0.535 nan 8.210 nan 0.000 0.438 106 S N 3.893 119.677 115.700 0.140 0.000 2.547 106 S HA 0.409 4.879 4.470 0.000 0.000 0.281 106 S C -0.104 174.568 174.600 0.119 0.000 1.118 106 S CA -0.692 57.569 58.200 0.102 0.000 0.947 106 S CB 1.391 64.619 63.200 0.047 0.000 1.053 106 S HN 0.916 nan 8.310 nan 0.000 0.482 107 N N 1.873 120.610 118.700 0.062 0.000 2.707 107 N HA -0.191 4.549 4.740 0.000 0.000 0.253 107 N C 0.017 175.550 175.510 0.038 0.000 0.998 107 N CA 0.647 53.725 53.050 0.047 0.000 0.751 107 N CB -0.950 37.569 38.487 0.053 0.000 0.920 107 N HN 0.629 nan 8.380 nan 0.000 0.539 108 S N -2.796 112.917 115.700 0.022 0.000 3.476 108 S HA -0.171 4.299 4.470 0.000 0.000 0.309 108 S C -0.065 174.517 174.600 -0.029 0.000 1.222 108 S CA 0.992 59.189 58.200 -0.005 0.000 0.922 108 S CB -0.698 62.498 63.200 -0.008 0.000 1.023 108 S HN 0.420 nan 8.310 nan 0.000 0.591 109 V N 1.728 121.626 119.914 -0.026 0.000 2.555 109 V HA 0.519 4.639 4.120 0.000 0.000 0.302 109 V C 0.207 176.133 176.094 -0.280 0.000 1.038 109 V CA -0.503 61.694 62.300 -0.172 0.000 0.887 109 V CB 1.966 33.655 31.823 -0.224 0.000 0.991 109 V HN 0.411 nan 8.190 nan 0.000 0.434 110 M N 4.230 123.591 119.600 -0.398 0.000 2.209 110 M HA 0.529 5.009 4.480 0.000 0.000 0.355 110 M C -1.503 174.357 176.300 -0.734 0.000 1.171 110 M CA -0.248 54.785 55.300 -0.445 0.000 1.069 110 M CB 1.250 33.635 32.600 -0.358 0.000 1.622 110 M HN 0.616 nan 8.290 nan 0.000 0.459 111 Y N 2.201 122.215 120.300 -0.477 0.000 2.509 111 Y HA 0.660 5.210 4.550 -0.001 0.000 0.341 111 Y C -0.841 174.687 175.900 -0.619 0.000 1.038 111 Y CA -0.565 57.319 58.100 -0.361 0.000 1.089 111 Y CB 1.607 39.957 38.460 -0.182 0.000 1.241 111 Y HN 0.462 nan 8.280 nan 0.000 0.468 112 F N -0.282 119.751 119.950 0.138 0.000 2.599 112 F HA 0.528 5.055 4.527 -0.000 0.000 0.311 112 F C 0.044 175.873 175.800 0.048 0.000 1.076 112 F CA -1.114 56.937 58.000 0.086 0.000 0.937 112 F CB 1.964 40.978 39.000 0.024 0.000 1.282 112 F HN 0.429 nan 8.300 nan 0.000 0.460 113 S N 0.290 116.149 115.700 0.264 0.000 2.681 113 S HA 0.566 5.036 4.470 0.000 0.000 0.270 113 S C -0.006 174.672 174.600 0.129 0.000 1.209 113 S CA -0.695 57.583 58.200 0.129 0.000 0.988 113 S CB 1.169 64.404 63.200 0.058 0.000 1.006 113 S HN 0.529 nan 8.310 nan 0.000 0.558 114 S N 0.053 115.791 115.700 0.063 0.000 2.600 114 S HA 0.381 4.851 4.470 0.000 0.000 0.265 114 S C -0.221 174.447 174.600 0.114 0.000 1.325 114 S CA -0.724 57.503 58.200 0.045 0.000 1.002 114 S CB 0.507 63.721 63.200 0.022 0.000 0.921 114 S HN 0.606 nan 8.310 nan 0.000 0.554 115 V N 2.202 122.170 119.914 0.090 0.000 2.509 115 V HA 0.317 4.437 4.120 0.000 0.000 0.284 115 V C -0.200 176.059 176.094 0.274 0.000 1.047 115 V CA -0.522 61.897 62.300 0.199 0.000 0.952 115 V CB 1.424 33.285 31.823 0.064 0.000 0.988 115 V HN 0.591 nan 8.190 nan 0.000 0.469 116 V N 7.095 127.248 119.914 0.399 0.000 2.313 116 V HA 0.314 4.434 4.120 0.000 0.000 0.278 116 V C -2.362 173.979 176.094 0.412 0.000 1.017 116 V CA -1.899 60.620 62.300 0.365 0.000 0.823 116 V CB 1.519 33.561 31.823 0.366 0.000 1.010 116 V HN 0.775 nan 8.190 nan 0.000 0.443 117 P HA 0.149 nan 4.420 nan 0.000 0.271 117 P C -0.299 177.090 177.300 0.148 0.000 1.233 117 P CA 0.112 63.319 63.100 0.178 0.000 0.764 117 P CB 0.906 32.735 31.700 0.215 0.000 0.825 118 V N 6.042 126.053 119.914 0.161 0.000 2.233 118 V HA 0.213 4.333 4.120 0.000 0.000 0.261 118 V C 0.085 176.321 176.094 0.238 0.000 1.076 118 V CA -0.192 62.252 62.300 0.240 0.000 1.001 118 V CB -0.267 31.773 31.823 0.361 0.000 1.206 118 V HN 0.402 nan 8.190 nan 0.000 0.468 119 L N 2.064 123.357 121.223 0.117 0.000 2.295 119 L HA 0.508 4.848 4.340 0.000 0.000 0.285 119 L C 0.550 177.480 176.870 0.099 0.000 1.035 119 L CA -0.389 54.512 54.840 0.103 0.000 0.806 119 L CB 1.497 43.571 42.059 0.025 0.000 1.214 119 L HN 0.454 nan 8.230 nan 0.000 0.426 120 Q N 3.762 123.671 119.800 0.182 0.000 2.304 120 Q HA -0.055 4.285 4.340 0.000 0.000 0.315 120 Q C 0.040 176.032 176.000 -0.013 0.000 1.075 120 Q CA 0.549 56.384 55.803 0.054 0.000 0.988 120 Q CB 0.777 29.625 28.738 0.184 0.000 1.146 120 Q HN 0.478 nan 8.270 nan 0.000 0.383 121 K N 0.000 120.348 120.400 -0.087 0.000 2.780 121 K HA 0.000 4.320 4.320 0.000 0.000 0.191 121 K CA 0.000 56.255 56.287 -0.054 0.000 0.838 121 K CB 0.000 32.451 32.500 -0.082 0.000 1.064 121 K HN 0.000 nan 8.250 nan 0.000 0.543