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_E 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 0.000 177.375 177.584 -0.348 0.000 1.274 4 A CA 0.000 51.900 52.037 -0.228 0.000 0.836 4 A CB 0.000 18.918 19.000 -0.136 0.000 0.831 5 P HA 0.339 nan 4.420 nan 0.000 0.267 5 P C -0.646 176.447 177.300 -0.344 0.000 1.205 5 P CA 0.287 63.102 63.100 -0.475 0.000 0.765 5 P CB 0.610 31.954 31.700 -0.593 0.000 0.828 6 E N 2.386 122.487 120.200 -0.165 0.000 2.187 6 E HA 0.390 4.740 4.350 0.000 0.000 0.268 6 E C -1.428 175.140 176.600 -0.054 0.000 0.896 6 E CA -0.765 55.591 56.400 -0.073 0.000 0.766 6 E CB 0.793 30.471 29.700 -0.038 0.000 1.142 6 E HN 0.218 nan 8.360 nan 0.000 0.408 7 L N 4.919 126.122 121.223 -0.033 0.000 2.318 7 L HA 0.414 4.754 4.340 0.000 0.000 0.277 7 L C -0.099 176.729 176.870 -0.071 0.000 1.008 7 L CA -0.206 54.603 54.840 -0.051 0.000 0.846 7 L CB 1.189 43.214 42.059 -0.056 0.000 1.220 7 L HN 0.343 nan 8.230 nan 0.000 0.423 8 R N 3.785 124.230 120.500 -0.092 0.000 2.229 8 R HA 0.577 4.917 4.340 0.000 0.000 0.328 8 R C -0.749 175.289 176.300 -0.437 0.000 1.009 8 R CA -0.630 55.325 56.100 -0.240 0.000 0.864 8 R CB 2.134 32.355 30.300 -0.132 0.000 1.085 8 R HN 0.511 nan 8.270 nan 0.000 0.453 9 I N 3.105 123.333 120.570 -0.569 0.000 2.493 9 I HA 0.498 4.668 4.170 0.000 0.000 0.298 9 I C -1.423 174.297 176.117 -0.661 0.000 0.998 9 I CA -0.784 60.280 61.300 -0.393 0.000 1.137 9 I CB 0.983 38.945 38.000 -0.062 0.000 1.310 9 I HN 0.404 nan 8.210 nan 0.000 0.445 10 F N 7.019 127.070 119.950 0.169 0.000 2.574 10 F HA 0.535 5.062 4.527 0.000 0.000 0.313 10 F C -2.316 173.549 175.800 0.107 0.000 1.130 10 F CA -1.888 56.183 58.000 0.119 0.000 0.936 10 F CB 1.529 40.582 39.000 0.088 0.000 1.219 10 F HN 0.260 nan 8.300 nan 0.000 0.445 11 P HA 0.267 nan 4.420 nan 0.000 0.276 11 P C -0.136 177.264 177.300 0.167 0.000 1.252 11 P CA -0.492 62.753 63.100 0.242 0.000 0.802 11 P CB 1.539 33.324 31.700 0.142 0.000 1.035 12 K N -0.038 120.446 120.400 0.141 0.000 2.211 12 K HA -0.021 4.299 4.320 0.000 0.000 0.203 12 K C 0.877 177.540 176.600 0.105 0.000 1.050 12 K CA 1.312 57.657 56.287 0.097 0.000 0.945 12 K CB -0.042 32.508 32.500 0.083 0.000 0.732 12 K HN 0.399 nan 8.250 nan 0.000 0.451 13 K N -0.264 120.191 120.400 0.093 0.000 2.495 13 K HA 0.481 4.801 4.320 0.000 0.000 0.268 13 K C -1.459 175.167 176.600 0.044 0.000 1.008 13 K CA -1.047 55.284 56.287 0.073 0.000 0.882 13 K CB 1.981 34.516 32.500 0.058 0.000 1.443 13 K HN -0.206 nan 8.250 nan 0.000 0.447 14 M N 1.711 121.320 119.600 0.015 0.000 2.274 14 M HA 0.217 4.697 4.480 0.000 0.000 0.272 14 M C -2.231 174.024 176.300 -0.076 0.000 1.053 14 M CA -0.326 54.953 55.300 -0.035 0.000 0.978 14 M CB 1.678 34.247 32.600 -0.052 0.000 1.836 14 M HN 0.430 nan 8.290 nan 0.000 0.484 15 D N 4.448 124.792 120.400 -0.095 0.000 2.485 15 D HA 0.553 5.194 4.640 0.000 0.000 0.221 15 D C -0.551 175.613 176.300 -0.227 0.000 1.112 15 D CA 0.062 53.987 54.000 -0.125 0.000 0.911 15 D CB 1.112 41.869 40.800 -0.072 0.000 1.019 15 D HN 0.762 nan 8.370 nan 0.000 0.516 16 A N 2.772 125.328 122.820 -0.440 0.000 2.302 16 A HA 0.304 4.624 4.320 0.000 0.000 0.285 16 A C 0.575 177.818 177.584 -0.568 0.000 1.105 16 A CA -0.542 51.085 52.037 -0.682 0.000 0.816 16 A CB 1.283 19.467 19.000 -1.359 0.000 1.067 16 A HN 0.370 nan 8.150 nan 0.000 0.489 17 E N 0.572 120.559 120.200 -0.356 0.000 2.314 17 E HA 0.242 4.592 4.350 0.000 0.000 0.262 17 E C -0.731 175.875 176.600 0.010 0.000 1.093 17 E CA -0.592 55.725 56.400 -0.138 0.000 0.908 17 E CB 0.956 30.611 29.700 -0.075 0.000 1.091 17 E HN 0.553 nan 8.360 nan 0.000 0.425 18 L N 1.750 123.053 121.223 0.133 0.000 2.623 18 L HA 0.095 4.435 4.340 0.000 0.000 0.281 18 L C 0.935 177.888 176.870 0.138 0.000 1.150 18 L CA 0.570 55.547 54.840 0.229 0.000 0.965 18 L CB -0.463 41.674 42.059 0.131 0.000 1.303 18 L HN 0.966 nan 8.230 nan 0.000 0.467 19 G N 2.331 111.241 108.800 0.183 0.000 2.159 19 G HA2 -0.174 3.786 3.960 0.000 0.000 0.170 19 G HA3 -0.174 3.786 3.960 0.000 0.000 0.170 19 G C -0.015 174.917 174.900 0.053 0.000 1.007 19 G CA -0.065 45.086 45.100 0.084 0.000 0.672 19 G HN 0.620 nan 8.290 nan 0.000 0.507 20 Q N 0.304 120.137 119.800 0.055 0.000 2.230 20 Q HA 0.656 4.996 4.340 0.000 0.000 0.248 20 Q C 0.029 176.029 176.000 -0.000 0.000 0.915 20 Q CA -0.777 55.021 55.803 -0.007 0.000 0.900 20 Q CB 1.515 30.212 28.738 -0.068 0.000 1.229 20 Q HN 0.194 nan 8.270 nan 0.000 0.439 21 K N 2.124 122.509 120.400 -0.025 0.000 2.339 21 K HA 0.267 4.587 4.320 0.000 0.000 0.286 21 K C -1.376 175.193 176.600 -0.051 0.000 1.050 21 K CA -0.402 55.865 56.287 -0.033 0.000 0.956 21 K CB 0.787 33.267 32.500 -0.033 0.000 0.990 21 K HN 0.561 nan 8.250 nan 0.000 0.475 22 V N 4.504 124.382 119.914 -0.061 0.000 2.409 22 V HA 0.170 4.291 4.120 0.000 0.000 0.291 22 V C -0.833 175.199 176.094 -0.103 0.000 1.020 22 V CA -0.887 61.359 62.300 -0.089 0.000 0.848 22 V CB 1.698 33.455 31.823 -0.110 0.000 0.990 22 V HN 0.761 nan 8.190 nan 0.000 0.430 23 D N 5.226 125.579 120.400 -0.079 0.000 2.454 23 D HA 0.441 5.081 4.640 0.000 0.000 0.225 23 D C -0.404 175.865 176.300 -0.052 0.000 1.081 23 D CA -0.055 53.904 54.000 -0.067 0.000 0.864 23 D CB 1.682 42.466 40.800 -0.026 0.000 1.040 23 D HN 0.350 nan 8.370 nan 0.000 0.517 24 L N 1.953 123.094 121.223 -0.138 0.000 2.265 24 L HA 0.438 4.778 4.340 0.000 0.000 0.288 24 L C -0.085 176.851 176.870 0.110 0.000 1.058 24 L CA -0.802 53.995 54.840 -0.072 0.000 0.809 24 L CB 1.486 43.327 42.059 -0.364 0.000 1.179 24 L HN -0.073 nan 8.230 nan 0.000 0.429 25 V N 3.046 123.156 119.914 0.328 0.000 2.407 25 V HA 0.241 4.361 4.120 0.000 0.000 0.291 25 V C -0.419 175.967 176.094 0.487 0.000 1.018 25 V CA -0.547 61.997 62.300 0.407 0.000 0.842 25 V CB 1.895 33.904 31.823 0.309 0.000 0.996 25 V HN 0.910 nan 8.190 nan 0.000 0.426 26 c N 5.605 124.512 118.600 0.511 0.000 2.281 26 c HA 0.644 5.215 4.570 0.000 0.000 0.325 26 c C -0.024 174.196 174.090 0.216 0.000 1.282 26 c CA -0.413 56.042 56.329 0.209 0.000 1.640 26 c CB 0.273 42.658 42.510 -0.207 0.000 2.288 26 c HN 1.010 nan 8.230 nan 0.000 0.507 27 E N 4.584 124.881 120.200 0.161 0.000 2.133 27 E HA 0.534 4.884 4.350 0.000 0.000 0.274 27 E C -1.371 175.287 176.600 0.097 0.000 0.930 27 E CA -0.394 56.112 56.400 0.176 0.000 0.770 27 E CB 1.487 31.347 29.700 0.268 0.000 1.104 27 E HN 0.630 nan 8.360 nan 0.000 0.403 28 V N 6.832 126.810 119.914 0.107 0.000 2.333 28 V HA 0.287 4.407 4.120 0.000 0.000 0.274 28 V C 0.196 176.301 176.094 0.018 0.000 1.028 28 V CA -0.391 61.932 62.300 0.038 0.000 0.851 28 V CB 0.740 32.591 31.823 0.047 0.000 1.000 28 V HN 0.688 nan 8.190 nan 0.000 0.456 29 L N 3.734 124.950 121.223 -0.012 0.000 2.376 29 L HA 0.916 5.256 4.340 0.000 0.000 0.267 29 L C 0.865 177.703 176.870 -0.054 0.000 1.035 29 L CA -0.286 54.544 54.840 -0.017 0.000 0.800 29 L CB 1.439 43.498 42.059 0.001 0.000 1.290 29 L HN 0.819 nan 8.230 nan 0.000 0.462 30 G N 0.374 109.146 108.800 -0.046 0.000 2.757 30 G HA2 -0.239 3.721 3.960 0.000 0.000 0.686 30 G HA3 -0.239 3.721 3.960 0.000 0.000 0.686 30 G C -0.128 174.732 174.900 -0.066 0.000 1.452 30 G CA -0.196 44.867 45.100 -0.063 0.000 0.922 30 G HN 0.637 nan 8.290 nan 0.000 0.588 31 S N 0.641 116.306 115.700 -0.058 0.000 2.671 31 S HA 0.362 4.832 4.470 0.000 0.000 0.331 31 S C 1.302 175.861 174.600 -0.068 0.000 1.182 31 S CA 0.331 58.501 58.200 -0.050 0.000 1.276 31 S CB -1.110 62.069 63.200 -0.037 0.000 1.360 31 S HN 1.974 nan 8.310 nan 0.000 0.563 32 V N 3.140 123.013 119.914 -0.068 0.000 3.743 32 V HA 0.736 4.856 4.120 0.000 0.000 0.274 32 V C 1.053 177.118 176.094 -0.048 0.000 1.001 32 V CA 0.444 62.697 62.300 -0.078 0.000 0.890 32 V CB 0.683 32.457 31.823 -0.081 0.000 1.225 32 V HN 0.670 nan 8.190 nan 0.000 0.411 33 S N -2.233 113.442 115.700 -0.041 0.000 3.640 33 S HA 0.298 4.769 4.470 0.000 0.000 0.246 33 S C 0.561 175.146 174.600 -0.024 0.000 1.133 33 S CA -0.027 58.157 58.200 -0.026 0.000 0.882 33 S CB 0.049 63.241 63.200 -0.014 0.000 1.015 33 S HN 0.885 nan 8.310 nan 0.000 0.469 34 Q N 0.365 120.157 119.800 -0.014 0.000 2.418 34 Q HA 0.628 4.968 4.340 0.000 0.000 0.276 34 Q C 0.629 176.615 176.000 -0.022 0.000 1.081 34 Q CA -0.476 55.338 55.803 0.018 0.000 0.864 34 Q CB 1.226 30.006 28.738 0.070 0.000 1.384 34 Q HN 0.439 nan 8.270 nan 0.000 0.467 35 G N -0.363 108.421 108.800 -0.026 0.000 2.394 35 G HA2 0.185 4.145 3.960 0.000 0.000 0.256 35 G HA3 0.185 4.145 3.960 0.000 0.000 0.256 35 G C -0.804 173.770 174.900 -0.544 0.000 1.504 35 G CA 0.084 44.952 45.100 -0.387 0.000 1.051 35 G HN 0.628 nan 8.290 nan 0.000 0.550 36 C N -1.874 116.825 119.300 -1.002 0.000 2.985 36 C HA 0.713 5.173 4.460 0.000 0.000 0.332 36 C C -0.383 174.223 174.990 -0.640 0.000 1.164 36 C CA -0.621 57.878 59.018 -0.865 0.000 1.347 36 C CB 0.856 27.704 27.740 -1.486 0.000 1.764 36 C HN 0.649 nan 8.230 nan 0.000 0.489 37 S N 3.046 118.560 115.700 -0.310 0.000 2.472 37 S HA 0.670 5.140 4.470 0.000 0.000 0.303 37 S C -1.310 173.155 174.600 -0.226 0.000 1.099 37 S CA -0.235 57.952 58.200 -0.023 0.000 1.077 37 S CB 0.799 64.162 63.200 0.272 0.000 1.031 37 S HN 0.718 nan 8.310 nan 0.000 0.487 38 W N 3.306 124.491 121.300 -0.192 0.000 2.469 38 W HA 0.664 5.324 4.660 0.000 0.000 0.320 38 W C -0.666 175.698 176.519 -0.259 0.000 1.086 38 W CA -0.575 56.636 57.345 -0.223 0.000 1.211 38 W CB 0.762 30.080 29.460 -0.237 0.000 1.298 38 W HN 0.367 nan 8.180 nan 0.000 0.525 39 L N 4.018 125.224 121.223 -0.029 0.000 2.371 39 L HA 0.696 5.036 4.340 0.000 0.000 0.262 39 L C -0.823 176.027 176.870 -0.033 0.000 1.006 39 L CA -1.266 53.478 54.840 -0.160 0.000 0.818 39 L CB 1.632 43.371 42.059 -0.534 0.000 1.354 39 L HN 0.338 nan 8.230 nan 0.000 0.415 40 F N -0.011 119.842 119.950 -0.162 0.000 2.601 40 F HA 0.529 5.056 4.527 0.000 0.000 0.309 40 F C -1.390 174.387 175.800 -0.038 0.000 1.089 40 F CA -0.488 57.392 58.000 -0.200 0.000 0.940 40 F CB 1.898 40.517 39.000 -0.634 0.000 1.273 40 F HN 0.426 nan 8.300 nan 0.000 0.450 41 Q N 3.982 123.527 119.800 -0.426 0.000 2.340 41 Q HA 0.221 4.561 4.340 0.000 0.000 0.259 41 Q C -0.883 174.686 176.000 -0.719 0.000 0.964 41 Q CA -0.792 54.747 55.803 -0.439 0.000 0.900 41 Q CB 1.260 29.957 28.738 -0.068 0.000 1.228 41 Q HN 0.590 nan 8.270 nan 0.000 0.449 42 N N 1.095 119.280 118.700 -0.857 0.000 2.442 42 N HA -0.008 4.732 4.740 0.000 0.000 0.265 42 N C 0.757 176.219 175.510 -0.081 0.000 1.138 42 N CA 0.148 52.927 53.050 -0.451 0.000 0.956 42 N CB 1.155 39.473 38.487 -0.282 0.000 1.067 42 N HN 0.606 nan 8.380 nan 0.000 0.474 43 S N 2.117 117.880 115.700 0.106 0.000 2.345 43 S HA -0.049 4.421 4.470 0.000 0.000 0.220 43 S C 1.078 175.725 174.600 0.079 0.000 1.031 43 S CA 0.330 58.619 58.200 0.147 0.000 0.996 43 S CB -0.274 63.081 63.200 0.259 0.000 0.882 43 S HN 0.478 nan 8.310 nan 0.000 0.445 44 S N 2.086 117.835 115.700 0.081 0.000 2.587 44 S HA 0.337 4.807 4.470 0.000 0.000 0.260 44 S C 0.466 175.083 174.600 0.029 0.000 1.353 44 S CA 0.428 58.660 58.200 0.054 0.000 0.995 44 S CB 0.230 63.465 63.200 0.059 0.000 0.912 44 S HN 1.403 nan 8.310 nan 0.000 0.568 45 S N -0.205 115.508 115.700 0.022 0.000 3.386 45 S HA -0.223 4.247 4.470 0.000 0.000 0.403 45 S C -0.288 174.308 174.600 -0.006 0.000 0.893 45 S CA 0.798 59.004 58.200 0.010 0.000 1.336 45 S CB -1.444 61.764 63.200 0.013 0.000 0.925 45 S HN 0.781 nan 8.310 nan 0.000 0.589 46 K N 2.309 122.707 120.400 -0.004 0.000 2.160 46 K HA 0.205 4.525 4.320 0.000 0.000 0.263 46 K C -0.233 176.354 176.600 -0.023 0.000 1.120 46 K CA 0.192 56.470 56.287 -0.014 0.000 1.115 46 K CB -0.344 32.151 32.500 -0.008 0.000 0.971 46 K HN 0.686 nan 8.250 nan 0.000 0.400 47 L N 6.362 127.564 121.223 -0.036 0.000 2.377 47 L HA 0.281 4.621 4.340 0.000 0.000 0.270 47 L C -1.729 175.107 176.870 -0.056 0.000 0.991 47 L CA -2.152 52.666 54.840 -0.037 0.000 0.851 47 L CB 1.579 43.621 42.059 -0.030 0.000 1.218 47 L HN 0.350 nan 8.230 nan 0.000 0.420 48 P HA -0.236 nan 4.420 nan 0.000 0.218 48 P C 0.545 177.810 177.300 -0.059 0.000 1.150 48 P CA 1.028 64.087 63.100 -0.068 0.000 0.841 48 P CB 0.141 31.805 31.700 -0.060 0.000 0.784 49 Q N 0.880 120.657 119.800 -0.038 0.000 2.557 49 Q HA -0.049 4.292 4.340 0.000 0.000 0.316 49 Q C -2.035 173.955 176.000 -0.017 0.000 1.130 49 Q CA -1.123 54.671 55.803 -0.015 0.000 1.065 49 Q CB -0.137 28.597 28.738 -0.007 0.000 1.014 49 Q HN 0.146 nan 8.270 nan 0.000 0.397 50 P HA 0.046 nan 4.420 nan 0.000 0.271 50 P C -1.092 176.251 177.300 0.072 0.000 1.216 50 P CA -0.055 63.090 63.100 0.074 0.000 0.776 50 P CB 0.991 32.852 31.700 0.267 0.000 0.881 51 T N -0.341 114.243 114.554 0.049 0.000 2.856 51 T HA 0.516 4.866 4.350 0.000 0.000 0.283 51 T C -0.504 174.305 174.700 0.181 0.000 1.008 51 T CA -0.797 61.374 62.100 0.117 0.000 0.997 51 T CB 0.663 69.595 68.868 0.107 0.000 0.992 51 T HN 0.132 nan 8.240 nan 0.000 0.454 52 F N 3.217 123.204 119.950 0.062 0.000 2.495 52 F HA 0.444 4.971 4.527 0.000 0.000 0.365 52 F C 0.658 176.520 175.800 0.102 0.000 1.090 52 F CA -0.383 57.653 58.000 0.060 0.000 1.235 52 F CB 0.516 39.545 39.000 0.049 0.000 1.119 52 F HN 0.438 nan 8.300 nan 0.000 0.562 53 V N 5.624 125.227 119.914 -0.518 0.000 2.602 53 V HA 0.223 4.343 4.120 0.000 0.000 0.235 53 V C 0.042 175.665 176.094 -0.785 0.000 1.087 53 V CA 0.704 62.730 62.300 -0.458 0.000 1.117 53 V CB 0.322 31.928 31.823 -0.362 0.000 0.820 53 V HN 0.599 nan 8.190 nan 0.000 0.490 54 V N -1.393 117.889 119.914 -1.053 0.000 3.178 54 V HA 0.611 4.731 4.120 0.000 0.000 0.302 54 V C -2.224 173.623 176.094 -0.412 0.000 1.262 54 V CA -0.772 60.973 62.300 -0.925 0.000 1.030 54 V CB 2.463 33.589 31.823 -1.161 0.000 1.074 54 V HN 0.401 nan 8.190 nan 0.000 0.438 55 Y N 4.803 125.010 120.300 -0.155 0.000 2.462 55 Y HA 0.828 5.378 4.550 0.000 0.000 0.346 55 Y C -0.652 175.226 175.900 -0.037 0.000 0.976 55 Y CA -0.842 57.291 58.100 0.054 0.000 1.044 55 Y CB 2.189 40.807 38.460 0.262 0.000 1.230 55 Y HN 0.679 nan 8.280 nan 0.000 0.455 56 M N 4.916 124.170 119.600 -0.577 0.000 2.464 56 M HA 0.687 5.167 4.480 0.000 0.000 0.308 56 M C -0.582 175.329 176.300 -0.648 0.000 1.127 56 M CA -1.064 54.039 55.300 -0.328 0.000 0.913 56 M CB 2.222 34.861 32.600 0.065 0.000 1.689 56 M HN 0.816 nan 8.290 nan 0.000 0.445 57 A N 0.995 123.688 122.820 -0.212 0.000 2.332 57 A HA 0.453 4.773 4.320 0.000 0.000 0.258 57 A C 0.935 178.507 177.584 -0.021 0.000 1.087 57 A CA -0.065 51.904 52.037 -0.113 0.000 0.802 57 A CB 0.285 19.317 19.000 0.052 0.000 1.042 57 A HN 0.999 nan 8.150 nan 0.000 0.489 58 S N 0.225 115.901 115.700 -0.039 0.000 2.406 58 S HA -0.109 4.361 4.470 0.000 0.000 0.224 58 S C 1.594 176.158 174.600 -0.061 0.000 1.030 58 S CA 1.361 59.576 58.200 0.025 0.000 0.958 58 S CB -0.452 62.759 63.200 0.018 0.000 0.811 58 S HN 1.115 nan 8.310 nan 0.000 0.489 59 S N 0.724 116.329 115.700 -0.158 0.000 2.591 59 S HA 0.254 4.724 4.470 0.000 0.000 0.235 59 S C 0.545 175.146 174.600 0.002 0.000 1.074 59 S CA -0.376 57.751 58.200 -0.121 0.000 0.925 59 S CB -0.587 62.511 63.200 -0.171 0.000 0.818 59 S HN 0.525 nan 8.310 nan 0.000 0.535 60 H N 2.577 121.671 119.070 0.040 0.000 2.544 60 H HA 0.487 5.043 4.556 0.000 0.000 0.365 60 H C -0.449 174.905 175.328 0.043 0.000 1.268 60 H CA -0.802 55.271 56.048 0.043 0.000 1.400 60 H CB -0.016 29.780 29.762 0.057 0.000 1.538 60 H HN 0.237 nan 8.280 nan 0.000 0.597 61 N N 1.510 120.325 118.700 0.191 0.000 2.955 61 N HA 0.186 4.926 4.740 0.000 0.000 0.242 61 N C -0.507 175.072 175.510 0.114 0.000 1.123 61 N CA -0.219 52.898 53.050 0.112 0.000 0.949 61 N CB 0.658 39.192 38.487 0.079 0.000 1.214 61 N HN 0.415 nan 8.380 nan 0.000 0.504 62 K N 1.209 121.684 120.400 0.125 0.000 2.535 62 K HA 0.517 4.837 4.320 0.000 0.000 0.251 62 K C -1.419 175.254 176.600 0.122 0.000 0.942 62 K CA -0.431 55.937 56.287 0.134 0.000 0.798 62 K CB 1.669 34.272 32.500 0.172 0.000 1.267 62 K HN 0.167 nan 8.250 nan 0.000 0.434 63 I N 2.760 123.390 120.570 0.100 0.000 2.418 63 I HA 0.314 4.484 4.170 0.000 0.000 0.287 63 I C -0.708 175.432 176.117 0.038 0.000 1.008 63 I CA -0.629 60.683 61.300 0.021 0.000 1.104 63 I CB 2.323 40.321 38.000 -0.002 0.000 1.264 63 I HN 0.468 nan 8.210 nan 0.000 0.438 64 T N 4.631 119.201 114.554 0.026 0.000 2.815 64 T HA 0.372 4.722 4.350 0.000 0.000 0.289 64 T C -0.814 173.906 174.700 0.034 0.000 1.000 64 T CA -0.422 61.755 62.100 0.128 0.000 0.958 64 T CB 0.511 69.519 68.868 0.233 0.000 0.944 64 T HN 0.292 nan 8.240 nan 0.000 0.442 65 W N 1.316 122.708 121.300 0.154 0.000 2.332 65 W HA 0.361 5.021 4.660 0.000 0.000 0.351 65 W C 0.648 177.267 176.519 0.168 0.000 1.195 65 W CA -0.768 56.615 57.345 0.064 0.000 1.334 65 W CB 0.366 29.848 29.460 0.038 0.000 1.206 65 W HN 0.526 nan 8.180 nan 0.000 0.637 66 D N 1.555 122.181 120.400 0.376 0.000 2.380 66 D HA -0.100 4.540 4.640 0.000 0.000 0.270 66 D C 1.408 177.880 176.300 0.287 0.000 1.363 66 D CA 0.582 54.809 54.000 0.378 0.000 1.057 66 D CB 0.355 41.323 40.800 0.279 0.000 1.096 66 D HN 0.481 nan 8.370 nan 0.000 0.524 67 E N 3.629 123.984 120.200 0.259 0.000 2.113 67 E HA -0.398 3.952 4.350 0.000 0.000 0.210 67 E C 1.606 178.286 176.600 0.133 0.000 1.040 67 E CA 1.477 57.981 56.400 0.174 0.000 0.847 67 E CB 0.089 29.873 29.700 0.139 0.000 0.755 67 E HN 0.493 nan 8.360 nan 0.000 0.459 68 K N -0.324 120.157 120.400 0.134 0.000 2.127 68 K HA -0.201 4.119 4.320 0.000 0.000 0.208 68 K C 2.013 178.669 176.600 0.094 0.000 1.047 68 K CA 1.836 58.185 56.287 0.103 0.000 0.927 68 K CB 0.019 32.583 32.500 0.107 0.000 0.716 68 K HN 0.254 nan 8.250 nan 0.000 0.450 69 L N -1.041 120.250 121.223 0.113 0.000 2.600 69 L HA 0.089 4.429 4.340 0.000 0.000 0.213 69 L C 0.662 177.574 176.870 0.070 0.000 1.045 69 L CA -0.051 54.849 54.840 0.099 0.000 0.863 69 L CB 0.162 42.301 42.059 0.133 0.000 1.189 69 L HN -0.088 nan 8.230 nan 0.000 0.484 70 N N -0.381 118.366 118.700 0.078 0.000 2.451 70 N HA 0.130 4.870 4.740 0.000 0.000 0.264 70 N C 1.062 176.498 175.510 -0.124 0.000 1.167 70 N CA 0.045 53.086 53.050 -0.016 0.000 0.898 70 N CB 0.841 39.340 38.487 0.021 0.000 1.176 70 N HN -0.017 nan 8.380 nan 0.000 0.507 71 S N -0.046 115.623 115.700 -0.052 0.000 2.348 71 S HA -0.067 4.403 4.470 0.000 0.000 0.221 71 S C 0.947 175.470 174.600 -0.130 0.000 1.033 71 S CA 0.704 58.864 58.200 -0.068 0.000 1.010 71 S CB -0.043 63.149 63.200 -0.013 0.000 0.891 71 S HN 0.528 nan 8.310 nan 0.000 0.442 72 S N 1.584 117.220 115.700 -0.106 0.000 2.545 72 S HA 0.542 5.012 4.470 0.000 0.000 0.275 72 S C -0.733 173.763 174.600 -0.174 0.000 1.299 72 S CA -0.792 57.334 58.200 -0.122 0.000 1.048 72 S CB 1.134 64.286 63.200 -0.079 0.000 0.938 72 S HN 0.039 nan 8.310 nan 0.000 0.496 73 K N 1.966 122.243 120.400 -0.206 0.000 2.183 73 K HA 0.475 4.795 4.320 0.000 0.000 0.274 73 K C 0.110 176.579 176.600 -0.217 0.000 1.009 73 K CA -0.323 55.808 56.287 -0.261 0.000 0.888 73 K CB 1.095 33.411 32.500 -0.307 0.000 1.078 73 K HN 0.638 nan 8.250 nan 0.000 0.459 74 L N 2.477 123.539 121.223 -0.268 0.000 2.616 74 L HA 0.329 4.669 4.340 0.000 0.000 0.229 74 L C -0.461 176.095 176.870 -0.523 0.000 1.110 74 L CA 0.020 54.609 54.840 -0.418 0.000 0.884 74 L CB 0.246 41.953 42.059 -0.587 0.000 1.115 74 L HN 0.479 nan 8.230 nan 0.000 0.481 75 F N -1.444 118.385 119.950 -0.202 0.000 2.579 75 F HA 0.527 5.054 4.527 0.000 0.000 0.324 75 F C 0.242 176.023 175.800 -0.032 0.000 1.058 75 F CA -0.744 57.194 58.000 -0.103 0.000 0.944 75 F CB 2.034 41.032 39.000 -0.004 0.000 1.245 75 F HN -0.364 nan 8.300 nan 0.000 0.477 76 S N 0.398 116.319 115.700 0.369 0.000 2.570 76 S HA 0.901 5.371 4.470 0.000 0.000 0.286 76 S C -1.219 173.590 174.600 0.348 0.000 1.099 76 S CA -0.811 57.598 58.200 0.348 0.000 0.913 76 S CB 1.971 65.264 63.200 0.155 0.000 1.085 76 S HN 0.774 nan 8.310 nan 0.000 0.480 77 A N 2.873 125.885 122.820 0.320 0.000 2.371 77 A HA 0.917 5.237 4.320 0.000 0.000 0.311 77 A C -0.588 177.040 177.584 0.073 0.000 1.068 77 A CA -0.823 51.259 52.037 0.074 0.000 0.744 77 A CB 0.978 19.861 19.000 -0.196 0.000 1.239 77 A HN 0.934 nan 8.150 nan 0.000 0.435 78 M N 1.097 120.724 119.600 0.045 0.000 2.569 78 M HA 0.695 5.175 4.480 0.000 0.000 0.279 78 M C -1.108 175.191 176.300 -0.002 0.000 1.253 78 M CA -0.667 54.649 55.300 0.027 0.000 0.867 78 M CB 2.081 34.695 32.600 0.023 0.000 1.727 78 M HN 0.628 nan 8.290 nan 0.000 0.467 79 R N 1.146 121.608 120.500 -0.062 0.000 2.480 79 R HA 0.397 4.737 4.340 0.000 0.000 0.306 79 R C -1.772 174.430 176.300 -0.164 0.000 0.958 79 R CA -0.312 55.669 56.100 -0.199 0.000 0.861 79 R CB 1.406 31.548 30.300 -0.264 0.000 1.171 79 R HN 0.923 nan 8.270 nan 0.000 0.445 80 D N 3.164 123.447 120.400 -0.195 0.000 2.344 80 D HA 0.056 4.696 4.640 0.000 0.000 0.239 80 D C -0.435 175.778 176.300 -0.146 0.000 1.064 80 D CA 0.192 54.119 54.000 -0.121 0.000 0.829 80 D CB 1.373 42.128 40.800 -0.074 0.000 1.129 80 D HN 0.806 nan 8.370 nan 0.000 0.506 81 T N 2.561 117.051 114.554 -0.106 0.000 3.795 81 T HA -0.286 4.064 4.350 0.000 0.000 0.370 81 T C 0.485 175.112 174.700 -0.122 0.000 0.761 81 T CA 0.909 62.954 62.100 -0.091 0.000 1.923 81 T CB -1.759 67.071 68.868 -0.063 0.000 1.795 81 T HN 0.755 nan 8.240 nan 0.000 0.762 82 N N 0.415 119.014 118.700 -0.167 0.000 2.857 82 N HA -0.246 4.494 4.740 0.000 0.000 0.242 82 N C 0.464 175.855 175.510 -0.199 0.000 0.983 82 N CA 2.069 55.017 53.050 -0.170 0.000 0.934 82 N CB -1.560 36.877 38.487 -0.085 0.000 1.115 82 N HN 1.101 nan 8.380 nan 0.000 0.593 83 N N -1.818 116.730 118.700 -0.253 0.000 1.997 83 N HA -0.011 4.730 4.740 0.000 0.000 0.225 83 N C -1.031 174.386 175.510 -0.155 0.000 1.383 83 N CA -0.290 52.675 53.050 -0.142 0.000 0.770 83 N CB 0.768 39.253 38.487 -0.003 0.000 1.178 83 N HN -0.017 nan 8.380 nan 0.000 0.515 84 K N 1.241 121.441 120.400 -0.334 0.000 2.307 84 K HA 0.298 4.618 4.320 0.000 0.000 0.263 84 K C -1.517 174.903 176.600 -0.299 0.000 0.973 84 K CA -0.385 55.824 56.287 -0.129 0.000 0.846 84 K CB 1.373 33.852 32.500 -0.035 0.000 1.100 84 K HN 0.054 nan 8.250 nan 0.000 0.438 85 Y N 0.769 121.135 120.300 0.110 0.000 2.334 85 Y HA 0.245 4.795 4.550 0.000 0.000 0.336 85 Y C 0.172 176.293 175.900 0.368 0.000 0.960 85 Y CA -0.983 57.230 58.100 0.187 0.000 1.164 85 Y CB 1.693 40.227 38.460 0.125 0.000 1.155 85 Y HN 0.157 nan 8.280 nan 0.000 0.478 86 V N 5.772 125.870 119.914 0.307 0.000 2.347 86 V HA 0.262 4.382 4.120 0.000 0.000 0.280 86 V C -0.609 175.461 176.094 -0.040 0.000 1.021 86 V CA -0.687 61.709 62.300 0.160 0.000 0.847 86 V CB 1.273 33.135 31.823 0.066 0.000 0.990 86 V HN 0.501 nan 8.190 nan 0.000 0.444 87 L N 5.765 126.747 121.223 -0.402 0.000 2.282 87 L HA 0.666 5.006 4.340 0.000 0.000 0.288 87 L C 0.174 176.816 176.870 -0.380 0.000 1.033 87 L CA 0.701 55.116 54.840 -0.709 0.000 0.807 87 L CB 1.656 42.643 42.059 -1.787 0.000 1.209 87 L HN 0.665 nan 8.230 nan 0.000 0.423 88 T N 6.157 120.634 114.554 -0.130 0.000 2.809 88 T HA 0.503 4.853 4.350 0.000 0.000 0.284 88 T C -0.601 174.121 174.700 0.037 0.000 0.992 88 T CA -0.367 61.698 62.100 -0.058 0.000 0.957 88 T CB 0.870 69.730 68.868 -0.013 0.000 0.942 88 T HN 0.250 nan 8.240 nan 0.000 0.439 89 L N 4.892 126.079 121.223 -0.060 0.000 2.325 89 L HA 0.334 4.674 4.340 0.000 0.000 0.284 89 L C 1.575 178.372 176.870 -0.121 0.000 1.089 89 L CA -0.098 54.648 54.840 -0.156 0.000 0.836 89 L CB -0.017 41.951 42.059 -0.152 0.000 1.184 89 L HN 0.530 nan 8.230 nan 0.000 0.444 90 N N 2.404 121.012 118.700 -0.153 0.000 2.081 90 N HA -0.098 4.642 4.740 0.000 0.000 0.191 90 N C 0.615 176.076 175.510 -0.081 0.000 1.053 90 N CA 1.050 54.042 53.050 -0.098 0.000 0.846 90 N CB 0.086 38.512 38.487 -0.101 0.000 1.032 90 N HN 0.440 nan 8.380 nan 0.000 0.431 91 K N 0.597 120.927 120.400 -0.115 0.000 2.389 91 K HA 0.138 4.458 4.320 0.000 0.000 0.261 91 K C -1.266 175.289 176.600 -0.075 0.000 1.014 91 K CA -0.437 55.807 56.287 -0.072 0.000 0.920 91 K CB 0.309 32.757 32.500 -0.087 0.000 1.149 91 K HN -0.110 nan 8.250 nan 0.000 0.444 92 F N 4.015 123.889 119.950 -0.127 0.000 2.541 92 F HA 0.057 4.584 4.527 0.000 0.000 0.378 92 F C -0.199 175.549 175.800 -0.086 0.000 1.068 92 F CA 0.736 58.667 58.000 -0.115 0.000 1.199 92 F CB 0.433 39.381 39.000 -0.087 0.000 1.091 92 F HN 0.524 nan 8.300 nan 0.000 0.555 93 S N 4.199 119.460 115.700 -0.730 0.000 2.685 93 S HA 0.371 4.841 4.470 0.000 0.000 0.282 93 S C 0.511 174.765 174.600 -0.577 0.000 1.159 93 S CA -1.008 56.910 58.200 -0.469 0.000 0.833 93 S CB 1.762 64.798 63.200 -0.273 0.000 1.151 93 S HN 0.581 nan 8.310 nan 0.000 0.485 94 K N 0.905 121.134 120.400 -0.284 0.000 2.034 94 K HA -0.187 4.133 4.320 0.000 0.000 0.214 94 K C 1.729 178.232 176.600 -0.162 0.000 1.051 94 K CA 2.302 58.484 56.287 -0.175 0.000 0.931 94 K CB -0.700 31.754 32.500 -0.076 0.000 0.715 94 K HN 0.676 nan 8.250 nan 0.000 0.446 95 E N 0.371 120.483 120.200 -0.146 0.000 2.086 95 E HA -0.225 4.125 4.350 0.000 0.000 0.205 95 E C 1.779 178.339 176.600 -0.067 0.000 1.027 95 E CA 1.941 58.295 56.400 -0.077 0.000 0.830 95 E CB -0.262 29.375 29.700 -0.106 0.000 0.751 95 E HN 0.373 nan 8.360 nan 0.000 0.456 96 N N 0.794 119.329 118.700 -0.275 0.000 2.309 96 N HA -0.134 4.606 4.740 0.000 0.000 0.182 96 N C 0.372 175.860 175.510 -0.037 0.000 1.018 96 N CA 0.385 53.271 53.050 -0.272 0.000 0.876 96 N CB -0.136 38.086 38.487 -0.442 0.000 0.972 96 N HN 0.324 nan 8.380 nan 0.000 0.434 97 E N 0.359 120.508 120.200 -0.084 0.000 2.480 97 E HA 0.248 4.598 4.350 0.000 0.000 0.258 97 E C 0.375 177.209 176.600 0.389 0.000 0.984 97 E CA 0.043 56.555 56.400 0.187 0.000 0.930 97 E CB 0.258 30.035 29.700 0.128 0.000 0.936 97 E HN 0.301 nan 8.360 nan 0.000 0.466 98 G N 3.293 112.340 108.800 0.412 0.000 2.513 98 G HA2 0.044 4.004 3.960 0.000 0.000 0.182 98 G HA3 0.044 4.004 3.960 0.000 0.000 0.182 98 G C -1.897 173.090 174.900 0.144 0.000 1.190 98 G CA -0.777 44.531 45.100 0.348 0.000 0.987 98 G HN 0.406 nan 8.290 nan 0.000 0.479 99 Y N 0.396 120.836 120.300 0.232 0.000 2.326 99 Y HA 0.713 5.263 4.550 0.000 0.000 0.331 99 Y C -0.777 175.276 175.900 0.255 0.000 0.962 99 Y CA -0.731 57.526 58.100 0.261 0.000 1.167 99 Y CB 1.657 40.219 38.460 0.171 0.000 1.148 99 Y HN 0.468 nan 8.280 nan 0.000 0.463 100 Y N 4.245 124.892 120.300 0.578 0.000 2.420 100 Y HA 0.663 5.213 4.550 0.000 0.000 0.334 100 Y C -0.357 175.944 175.900 0.669 0.000 1.094 100 Y CA -1.257 57.189 58.100 0.575 0.000 1.126 100 Y CB 1.424 40.139 38.460 0.425 0.000 1.217 100 Y HN 0.490 nan 8.280 nan 0.000 0.462 101 F N -0.244 120.040 119.950 0.557 0.000 2.719 101 F HA 0.700 5.227 4.527 0.000 0.000 0.309 101 F C -1.393 174.492 175.800 0.142 0.000 1.138 101 F CA -1.963 56.233 58.000 0.326 0.000 0.943 101 F CB 0.241 39.379 39.000 0.229 0.000 1.304 101 F HN 0.605 nan 8.300 nan 0.000 0.445 102 c N 0.394 118.903 118.600 -0.151 0.000 2.595 102 c HA 0.946 5.516 4.570 0.000 0.000 0.338 102 c C -0.281 173.731 174.090 -0.129 0.000 1.219 102 c CA -0.650 55.387 56.329 -0.486 0.000 1.811 102 c CB 1.066 42.850 42.510 -1.209 0.000 2.313 102 c HN 1.159 nan 8.230 nan 0.000 0.499 103 S N -0.021 115.542 115.700 -0.229 0.000 2.564 103 S HA 0.839 5.309 4.470 0.000 0.000 0.274 103 S C -1.346 173.105 174.600 -0.248 0.000 1.124 103 S CA -0.341 57.722 58.200 -0.228 0.000 0.869 103 S CB 1.611 64.662 63.200 -0.248 0.000 1.105 103 S HN 1.001 nan 8.310 nan 0.000 0.472 104 V N 3.689 123.473 119.914 -0.216 0.000 3.001 104 V HA 0.652 4.772 4.120 0.000 0.000 0.314 104 V C -0.768 175.294 176.094 -0.052 0.000 1.099 104 V CA -0.709 61.514 62.300 -0.129 0.000 0.989 104 V CB 2.032 33.782 31.823 -0.121 0.000 1.040 104 V HN 0.873 nan 8.190 nan 0.000 0.434 105 I N 2.128 122.691 120.570 -0.012 0.000 2.474 105 I HA 0.652 4.822 4.170 0.000 0.000 0.294 105 I C -0.410 175.746 176.117 0.064 0.000 1.005 105 I CA -0.121 61.189 61.300 0.017 0.000 1.113 105 I CB 2.059 40.043 38.000 -0.027 0.000 1.289 105 I HN 0.615 nan 8.210 nan 0.000 0.436 106 S N 5.422 121.200 115.700 0.130 0.000 2.566 106 S HA 0.314 4.784 4.470 0.000 0.000 0.273 106 S C -0.449 174.219 174.600 0.113 0.000 1.157 106 S CA -0.634 57.630 58.200 0.107 0.000 0.938 106 S CB 0.733 63.987 63.200 0.090 0.000 1.087 106 S HN 0.749 nan 8.310 nan 0.000 0.474 107 N N 2.760 121.493 118.700 0.056 0.000 2.714 107 N HA -0.167 4.573 4.740 0.000 0.000 0.252 107 N C 0.073 175.599 175.510 0.026 0.000 1.014 107 N CA 1.278 54.353 53.050 0.041 0.000 0.735 107 N CB -1.483 37.035 38.487 0.052 0.000 0.924 107 N HN 0.936 nan 8.380 nan 0.000 0.540 108 S N -3.163 112.541 115.700 0.007 0.000 3.380 108 S HA -0.187 4.283 4.470 0.000 0.000 0.300 108 S C 0.087 174.658 174.600 -0.048 0.000 1.255 108 S CA 1.071 59.259 58.200 -0.020 0.000 0.963 108 S CB -0.870 62.320 63.200 -0.018 0.000 1.106 108 S HN 0.382 nan 8.310 nan 0.000 0.629 109 V N 1.680 121.559 119.914 -0.058 0.000 2.555 109 V HA 0.524 4.644 4.120 0.000 0.000 0.302 109 V C 0.126 176.023 176.094 -0.329 0.000 1.038 109 V CA -0.476 61.694 62.300 -0.218 0.000 0.887 109 V CB 1.961 33.614 31.823 -0.282 0.000 0.991 109 V HN 0.432 nan 8.190 nan 0.000 0.434 110 M N 4.624 123.970 119.600 -0.422 0.000 2.088 110 M HA 0.509 4.989 4.480 0.000 0.000 0.346 110 M C -1.483 174.398 176.300 -0.698 0.000 1.111 110 M CA -0.293 54.730 55.300 -0.461 0.000 1.017 110 M CB 0.971 33.356 32.600 -0.359 0.000 1.568 110 M HN 0.614 nan 8.290 nan 0.000 0.445 111 Y N 2.726 122.796 120.300 -0.385 0.000 2.457 111 Y HA 0.649 5.199 4.550 0.000 0.000 0.333 111 Y C -0.666 174.944 175.900 -0.484 0.000 1.119 111 Y CA -0.500 57.442 58.100 -0.263 0.000 1.143 111 Y CB 1.192 39.575 38.460 -0.128 0.000 1.230 111 Y HN 0.448 nan 8.280 nan 0.000 0.469 112 F N -0.291 119.747 119.950 0.146 0.000 2.603 112 F HA 0.536 5.063 4.527 0.000 0.000 0.317 112 F C -0.045 175.793 175.800 0.064 0.000 1.066 112 F CA -1.096 56.967 58.000 0.105 0.000 0.941 112 F CB 2.022 41.053 39.000 0.051 0.000 1.291 112 F HN 0.419 nan 8.300 nan 0.000 0.472 113 S N 0.476 116.343 115.700 0.279 0.000 2.646 113 S HA 0.512 4.982 4.470 0.000 0.000 0.276 113 S C -0.159 174.529 174.600 0.146 0.000 1.222 113 S CA -0.750 57.533 58.200 0.140 0.000 1.014 113 S CB 1.206 64.442 63.200 0.059 0.000 0.991 113 S HN 0.557 nan 8.310 nan 0.000 0.533 114 S N 0.985 116.727 115.700 0.070 0.000 2.554 114 S HA 0.142 4.612 4.470 0.000 0.000 0.290 114 S C 0.081 174.754 174.600 0.123 0.000 1.309 114 S CA -0.488 57.745 58.200 0.055 0.000 1.047 114 S CB -0.001 63.217 63.200 0.030 0.000 0.828 114 S HN 0.620 nan 8.310 nan 0.000 0.509 115 V N 3.535 123.506 119.914 0.095 0.000 2.607 115 V HA 0.299 4.419 4.120 0.000 0.000 0.289 115 V C 0.093 176.346 176.094 0.264 0.000 1.053 115 V CA -0.440 61.981 62.300 0.202 0.000 0.996 115 V CB 1.367 33.240 31.823 0.084 0.000 0.995 115 V HN 0.607 nan 8.190 nan 0.000 0.476 116 V N 6.722 126.860 119.914 0.373 0.000 2.349 116 V HA 0.346 4.467 4.120 0.000 0.000 0.284 116 V C -2.462 173.820 176.094 0.313 0.000 1.014 116 V CA -1.817 60.670 62.300 0.313 0.000 0.826 116 V CB 1.853 33.874 31.823 0.330 0.000 1.009 116 V HN 0.777 nan 8.190 nan 0.000 0.431 117 P HA 0.230 nan 4.420 nan 0.000 0.276 117 P C -0.583 176.726 177.300 0.015 0.000 1.235 117 P CA -0.052 63.000 63.100 -0.080 0.000 0.772 117 P CB 0.986 32.624 31.700 -0.105 0.000 0.871 118 V N 5.591 125.540 119.914 0.058 0.000 2.266 118 V HA 0.258 4.378 4.120 0.000 0.000 0.266 118 V C -0.177 176.026 176.094 0.181 0.000 1.036 118 V CA -0.233 62.161 62.300 0.157 0.000 0.828 118 V CB 0.105 32.115 31.823 0.313 0.000 1.081 118 V HN 0.371 nan 8.190 nan 0.000 0.449 119 L N 2.825 124.079 121.223 0.051 0.000 2.313 119 L HA 0.541 4.881 4.340 0.000 0.000 0.283 119 L C 0.415 177.335 176.870 0.084 0.000 1.013 119 L CA -0.365 54.524 54.840 0.081 0.000 0.816 119 L CB 1.583 43.639 42.059 -0.005 0.000 1.236 119 L HN 0.507 nan 8.230 nan 0.000 0.419 120 Q N 3.183 123.134 119.800 0.252 0.000 2.352 120 Q HA -0.038 4.302 4.340 0.000 0.000 0.326 120 Q C -0.202 175.821 176.000 0.039 0.000 1.135 120 Q CA 0.731 56.648 55.803 0.190 0.000 1.000 120 Q CB 0.912 29.837 28.738 0.313 0.000 1.237 120 Q HN 0.515 nan 8.270 nan 0.000 0.409 121 K N 0.000 120.388 120.400 -0.020 0.000 2.780 121 K HA 0.000 4.320 4.320 0.000 0.000 0.191 121 K CA 0.000 56.274 56.287 -0.022 0.000 0.838 121 K CB 0.000 32.466 32.500 -0.057 0.000 1.064 121 K HN 0.000 nan 8.250 nan 0.000 0.543