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 3lm1_1_A DATA FIRST_RESID 1 DATA SEQUENCE GVTFDDGAYT GIREINFEYN SETAIGGLRV TYDLNGMPFV AEDHKSFITG DATA SEQUENCE FKPVKISLEF PSEYIVEVSG YVGKVEGYTV IRSLTFKTNK QTYGPYGVTN DATA SEQUENCE GTPFSLPIEN GLIVGFKGSI GYWLDYFSIY LSL 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.971 174.900 0.118 0.000 0.946 1 G CA 0.000 45.082 45.100 -0.030 0.000 0.502 2 V N 1.687 121.695 119.914 0.157 0.000 2.383 2 V HA 0.532 4.652 4.120 0.000 0.000 0.275 2 V C 1.024 177.201 176.094 0.138 0.000 1.036 2 V CA 0.014 62.429 62.300 0.192 0.000 0.889 2 V CB 0.855 32.844 31.823 0.276 0.000 0.985 2 V HN 1.109 nan 8.190 nan 0.000 0.459 3 T N 2.950 117.565 114.554 0.102 0.000 2.860 3 T HA 0.641 4.991 4.350 0.000 0.000 0.299 3 T C -0.574 174.198 174.700 0.120 0.000 1.045 3 T CA -0.268 61.857 62.100 0.042 0.000 1.071 3 T CB 0.855 69.737 68.868 0.023 0.000 0.985 3 T HN 0.642 nan 8.240 nan 0.000 0.537 4 F N -1.454 118.439 119.950 -0.094 0.000 2.645 4 F HA 0.793 5.320 4.527 0.000 0.000 0.310 4 F C -1.569 174.195 175.800 -0.059 0.000 1.102 4 F CA -1.352 56.541 58.000 -0.177 0.000 0.952 4 F CB 1.856 40.443 39.000 -0.687 0.000 1.326 4 F HN 0.568 nan 8.300 nan 0.000 0.456 5 D N 1.362 121.833 120.400 0.118 0.000 2.470 5 D HA 0.214 4.854 4.640 0.000 0.000 0.233 5 D C -0.505 175.958 176.300 0.272 0.000 1.372 5 D CA -0.245 53.837 54.000 0.138 0.000 0.994 5 D CB 1.274 42.136 40.800 0.104 0.000 1.377 5 D HN 0.584 nan 8.370 nan 0.000 0.586 6 D N 2.149 122.778 120.400 0.382 0.000 2.224 6 D HA 0.204 4.844 4.640 0.000 0.000 0.205 6 D C 1.362 177.709 176.300 0.078 0.000 0.965 6 D CA 1.569 55.790 54.000 0.368 0.000 0.852 6 D CB 0.073 41.196 40.800 0.539 0.000 0.947 6 D HN 0.764 nan 8.370 nan 0.000 0.494 7 G N 0.033 108.706 108.800 -0.212 0.000 2.627 7 G HA2 0.129 4.089 3.960 0.000 0.000 0.214 7 G HA3 0.129 4.089 3.960 0.000 0.000 0.214 7 G C -0.607 173.595 174.900 -1.163 0.000 1.331 7 G CA -0.321 44.408 45.100 -0.619 0.000 0.891 7 G HN 0.527 nan 8.290 nan 0.000 0.539 8 A N -0.777 121.400 122.820 -1.071 0.000 2.340 8 A HA 0.975 5.296 4.320 0.000 0.000 0.331 8 A C -0.644 176.354 177.584 -0.977 0.000 1.140 8 A CA -0.240 51.298 52.037 -0.831 0.000 0.801 8 A CB 1.172 19.934 19.000 -0.397 0.000 1.234 8 A HN 1.420 nan 8.150 nan 0.000 0.469 9 Y N -0.766 119.304 120.300 -0.383 0.000 3.175 9 Y HA 0.493 5.043 4.550 0.000 0.000 0.294 9 Y C 1.650 177.496 175.900 -0.089 0.000 1.750 9 Y CA 0.164 58.106 58.100 -0.264 0.000 1.054 9 Y CB 0.848 39.126 38.460 -0.303 0.000 1.465 9 Y HN 0.596 nan 8.280 nan 0.000 0.535 10 T N -2.164 112.501 114.554 0.185 0.000 3.054 10 T HA 0.636 4.986 4.350 0.000 0.000 0.255 10 T C 0.357 175.200 174.700 0.239 0.000 1.035 10 T CA 0.333 62.533 62.100 0.167 0.000 0.941 10 T CB -0.243 68.720 68.868 0.159 0.000 1.026 10 T HN 1.064 nan 8.240 nan 0.000 0.533 11 G N 0.606 109.559 108.800 0.256 0.000 2.327 11 G HA2 0.450 4.410 3.960 0.000 0.000 0.291 11 G HA3 0.450 4.410 3.960 0.000 0.000 0.291 11 G C -2.184 172.844 174.900 0.214 0.000 1.290 11 G CA -1.073 44.200 45.100 0.289 0.000 0.857 11 G HN 0.312 nan 8.290 nan 0.000 0.520 12 I N 0.467 121.142 120.570 0.175 0.000 2.436 12 I HA 0.447 4.617 4.170 0.000 0.000 0.289 12 I C 0.999 177.050 176.117 -0.109 0.000 1.010 12 I CA -0.749 60.572 61.300 0.035 0.000 1.098 12 I CB 2.398 40.482 38.000 0.141 0.000 1.266 12 I HN 0.619 nan 8.210 nan 0.000 0.434 13 R N 2.697 123.038 120.500 -0.264 0.000 2.167 13 R HA 0.216 4.556 4.340 0.000 0.000 0.201 13 R C 0.105 176.291 176.300 -0.189 0.000 1.024 13 R CA 0.372 56.319 56.100 -0.253 0.000 1.053 13 R CB 0.689 30.790 30.300 -0.331 0.000 0.987 13 R HN 0.600 nan 8.270 nan 0.000 0.493 14 E N 0.183 120.228 120.200 -0.258 0.000 2.372 14 E HA 0.387 4.737 4.350 0.000 0.000 0.279 14 E C -1.601 174.789 176.600 -0.351 0.000 0.946 14 E CA -0.512 55.723 56.400 -0.275 0.000 0.769 14 E CB 1.827 31.382 29.700 -0.241 0.000 1.230 14 E HN -0.035 nan 8.360 nan 0.000 0.442 15 I N 3.592 123.939 120.570 -0.373 0.000 2.468 15 I HA 0.395 4.566 4.170 0.000 0.000 0.285 15 I C -1.057 174.877 176.117 -0.305 0.000 1.039 15 I CA -0.991 60.060 61.300 -0.416 0.000 1.074 15 I CB 1.611 39.241 38.000 -0.616 0.000 1.228 15 I HN 0.360 nan 8.210 nan 0.000 0.436 16 N N 7.641 126.190 118.700 -0.251 0.000 2.372 16 N HA 0.688 5.428 4.740 0.000 0.000 0.285 16 N C -1.029 174.417 175.510 -0.107 0.000 1.008 16 N CA -0.298 52.613 53.050 -0.232 0.000 0.880 16 N CB 2.224 40.568 38.487 -0.238 0.000 1.239 16 N HN 0.495 nan 8.380 nan 0.000 0.484 17 F N -1.468 118.325 119.950 -0.261 0.000 2.686 17 F HA 0.608 5.135 4.527 0.000 0.000 0.311 17 F C -0.556 175.163 175.800 -0.136 0.000 1.128 17 F CA -1.092 56.779 58.000 -0.215 0.000 0.946 17 F CB 1.358 40.240 39.000 -0.197 0.000 1.336 17 F HN 0.131 nan 8.300 nan 0.000 0.457 18 E N 0.577 120.781 120.200 0.007 0.000 2.222 18 E HA 0.576 4.926 4.350 0.000 0.000 0.267 18 E C -1.822 174.910 176.600 0.220 0.000 0.963 18 E CA -0.992 55.357 56.400 -0.085 0.000 0.837 18 E CB 2.511 31.983 29.700 -0.381 0.000 1.183 18 E HN 0.694 nan 8.360 nan 0.000 0.403 19 Y N -1.142 119.286 120.300 0.214 0.000 2.624 19 Y HA 0.512 5.062 4.550 0.000 0.000 0.334 19 Y C -1.565 174.621 175.900 0.476 0.000 1.155 19 Y CA -1.232 57.099 58.100 0.384 0.000 1.046 19 Y CB 1.446 40.119 38.460 0.356 0.000 1.316 19 Y HN 0.344 nan 8.280 nan 0.000 0.457 20 N N 1.122 120.134 118.700 0.520 0.000 2.410 20 N HA 0.203 4.943 4.740 0.000 0.000 0.287 20 N C -0.511 175.161 175.510 0.271 0.000 1.044 20 N CA -0.290 52.917 53.050 0.262 0.000 0.881 20 N CB 2.308 40.896 38.487 0.168 0.000 1.405 20 N HN 0.808 nan 8.380 nan 0.000 0.490 21 S N 2.158 118.001 115.700 0.238 0.000 2.528 21 S HA -0.082 4.388 4.470 0.000 0.000 0.244 21 S C 0.922 175.584 174.600 0.102 0.000 0.982 21 S CA 1.024 59.345 58.200 0.201 0.000 0.953 21 S CB 0.115 63.417 63.200 0.171 0.000 0.754 21 S HN 0.661 nan 8.310 nan 0.000 0.529 22 E N -0.470 119.772 120.200 0.070 0.000 2.485 22 E HA 0.041 4.391 4.350 0.000 0.000 0.213 22 E C 1.619 178.206 176.600 -0.023 0.000 0.923 22 E CA 0.780 57.193 56.400 0.022 0.000 1.054 22 E CB 0.577 30.287 29.700 0.017 0.000 1.077 22 E HN 0.610 nan 8.360 nan 0.000 0.509 23 T N -1.310 113.224 114.554 -0.033 0.000 3.330 23 T HA 0.694 5.044 4.350 0.000 0.000 0.185 23 T C 0.616 175.170 174.700 -0.242 0.000 0.874 23 T CA 0.212 62.180 62.100 -0.221 0.000 1.268 23 T CB 0.428 69.121 68.868 -0.292 0.000 1.866 23 T HN 0.078 nan 8.240 nan 0.000 0.395 24 A N -0.223 122.487 122.820 -0.184 0.000 2.588 24 A HA 0.633 4.953 4.320 0.000 0.000 0.309 24 A C -1.468 176.318 177.584 0.337 0.000 1.173 24 A CA -0.879 51.161 52.037 0.005 0.000 0.631 24 A CB 0.101 18.992 19.000 -0.182 0.000 1.364 24 A HN 0.478 nan 8.150 nan 0.000 0.526 25 I N 1.488 122.255 120.570 0.329 0.000 2.634 25 I HA 0.361 4.531 4.170 0.000 0.000 0.284 25 I C 1.221 177.495 176.117 0.262 0.000 1.124 25 I CA 1.027 62.527 61.300 0.333 0.000 1.417 25 I CB 0.154 38.285 38.000 0.218 0.000 1.396 25 I HN 0.864 nan 8.210 nan 0.000 0.571 26 G N 4.300 113.032 108.800 -0.113 0.000 3.392 26 G HA2 0.515 4.475 3.960 0.000 0.000 0.188 26 G HA3 0.515 4.475 3.960 0.000 0.000 0.188 26 G C 0.334 175.006 174.900 -0.380 0.000 1.485 26 G CA -0.082 44.621 45.100 -0.661 0.000 0.943 26 G HN 0.749 nan 8.290 nan 0.000 0.627 27 G N -1.141 107.374 108.800 -0.476 0.000 2.667 27 G HA2 0.475 4.435 3.960 0.000 0.000 0.250 27 G HA3 0.475 4.435 3.960 0.000 0.000 0.250 27 G C -1.051 173.742 174.900 -0.179 0.000 1.212 27 G CA 0.161 45.102 45.100 -0.265 0.000 0.874 27 G HN 0.987 nan 8.290 nan 0.000 0.561 28 L N -0.537 120.569 121.223 -0.195 0.000 2.472 28 L HA 0.845 5.185 4.340 0.000 0.000 0.260 28 L C -0.653 176.061 176.870 -0.260 0.000 0.963 28 L CA -0.975 53.750 54.840 -0.193 0.000 0.829 28 L CB 2.431 44.348 42.059 -0.237 0.000 1.348 28 L HN 0.680 nan 8.230 nan 0.000 0.408 29 R N 3.553 123.900 120.500 -0.255 0.000 2.510 29 R HA 0.795 5.135 4.340 0.000 0.000 0.294 29 R C -2.232 173.886 176.300 -0.304 0.000 1.056 29 R CA -0.441 55.483 56.100 -0.294 0.000 0.918 29 R CB 1.878 32.014 30.300 -0.273 0.000 1.187 29 R HN 0.484 nan 8.270 nan 0.000 0.437 30 V N 3.410 123.134 119.914 -0.316 0.000 2.513 30 V HA 0.554 4.674 4.120 0.000 0.000 0.299 30 V C -0.290 175.484 176.094 -0.534 0.000 1.035 30 V CA -0.639 61.367 62.300 -0.490 0.000 0.889 30 V CB 2.148 33.575 31.823 -0.660 0.000 0.988 30 V HN 0.848 nan 8.190 nan 0.000 0.440 31 T N 4.431 118.661 114.554 -0.539 0.000 2.770 31 T HA 0.610 4.960 4.350 0.000 0.000 0.283 31 T C -0.822 173.574 174.700 -0.506 0.000 0.988 31 T CA -0.101 61.760 62.100 -0.397 0.000 0.957 31 T CB 0.368 69.076 68.868 -0.267 0.000 0.930 31 T HN 0.418 nan 8.240 nan 0.000 0.443 32 Y N 1.262 121.416 120.300 -0.243 0.000 2.519 32 Y HA 0.490 5.040 4.550 0.000 0.000 0.324 32 Y C 0.633 176.387 175.900 -0.244 0.000 1.214 32 Y CA -1.240 56.682 58.100 -0.297 0.000 1.260 32 Y CB 0.876 38.937 38.460 -0.665 0.000 1.311 32 Y HN 0.544 nan 8.280 nan 0.000 0.505 33 D N 0.754 121.105 120.400 -0.080 0.000 2.193 33 D HA 0.405 5.045 4.640 0.000 0.000 0.244 33 D C -1.719 174.629 176.300 0.081 0.000 1.064 33 D CA -0.404 53.480 54.000 -0.193 0.000 0.845 33 D CB 1.002 41.418 40.800 -0.641 0.000 1.148 33 D HN 0.357 nan 8.370 nan 0.000 0.464 34 L N 4.098 125.398 121.223 0.127 0.000 2.401 34 L HA 0.444 4.785 4.340 0.000 0.000 0.263 34 L C -0.644 176.308 176.870 0.136 0.000 1.004 34 L CA -0.245 54.697 54.840 0.169 0.000 0.881 34 L CB -0.040 42.154 42.059 0.225 0.000 1.219 34 L HN 0.732 nan 8.230 nan 0.000 0.441 35 N N 3.823 122.602 118.700 0.133 0.000 2.740 35 N HA -0.200 4.540 4.740 0.000 0.000 0.248 35 N C 0.925 176.518 175.510 0.139 0.000 1.062 35 N CA 0.763 53.886 53.050 0.121 0.000 0.704 35 N CB -1.045 37.492 38.487 0.084 0.000 0.968 35 N HN 1.167 nan 8.380 nan 0.000 0.547 36 G N -2.380 106.537 108.800 0.196 0.000 2.213 36 G HA2 -0.294 3.666 3.960 0.000 0.000 0.236 36 G HA3 -0.294 3.666 3.960 0.000 0.000 0.236 36 G C -0.030 174.963 174.900 0.155 0.000 0.991 36 G CA 0.550 45.775 45.100 0.208 0.000 0.629 36 G HN 0.271 nan 8.290 nan 0.000 0.517 37 M N 1.084 120.752 119.600 0.113 0.000 2.644 37 M HA 0.499 4.980 4.480 0.000 0.000 0.304 37 M C -2.549 173.783 176.300 0.053 0.000 1.215 37 M CA -2.622 52.725 55.300 0.078 0.000 0.871 37 M CB 1.750 34.399 32.600 0.081 0.000 1.740 37 M HN -0.038 nan 8.290 nan 0.000 0.464 38 P HA 0.291 nan 4.420 nan 0.000 0.274 38 P C -1.294 176.059 177.300 0.089 0.000 1.231 38 P CA -0.110 62.986 63.100 -0.007 0.000 0.790 38 P CB 0.716 32.379 31.700 -0.063 0.000 0.951 39 F N 2.296 122.208 119.950 -0.063 0.000 2.716 39 F HA 0.234 4.762 4.527 0.000 0.000 0.354 39 F C -0.931 174.827 175.800 -0.070 0.000 1.168 39 F CA -0.905 57.081 58.000 -0.022 0.000 1.045 39 F CB 0.949 39.984 39.000 0.058 0.000 1.311 39 F HN -0.077 nan 8.300 nan 0.000 0.477 40 V N 6.524 126.276 119.914 -0.269 0.000 2.421 40 V HA 0.451 4.571 4.120 0.000 0.000 0.271 40 V C 0.864 176.860 176.094 -0.162 0.000 1.031 40 V CA 0.135 62.311 62.300 -0.206 0.000 1.032 40 V CB 0.031 31.714 31.823 -0.233 0.000 1.009 40 V HN 0.860 nan 8.190 nan 0.000 0.477 41 A N 4.549 127.406 122.820 0.062 0.000 2.280 41 A HA 0.411 4.731 4.320 0.000 0.000 0.268 41 A C 0.490 178.059 177.584 -0.025 0.000 1.111 41 A CA -0.467 51.697 52.037 0.213 0.000 0.814 41 A CB 0.262 19.512 19.000 0.415 0.000 1.093 41 A HN 0.872 nan 8.150 nan 0.000 0.498 42 E N 0.084 120.276 120.200 -0.014 0.000 2.415 42 E HA 0.012 4.362 4.350 0.000 0.000 0.262 42 E C -0.854 175.380 176.600 -0.609 0.000 1.038 42 E CA -0.303 55.973 56.400 -0.206 0.000 0.921 42 E CB 0.445 30.123 29.700 -0.036 0.000 0.950 42 E HN 0.521 nan 8.360 nan 0.000 0.438 43 D N 2.491 122.617 120.400 -0.457 0.000 2.317 43 D HA 0.036 4.676 4.640 0.000 0.000 0.252 43 D C -1.016 174.967 176.300 -0.529 0.000 1.174 43 D CA -0.128 53.589 54.000 -0.472 0.000 0.866 43 D CB 0.366 41.012 40.800 -0.257 0.000 1.127 43 D HN 0.374 nan 8.370 nan 0.000 0.467 44 H N 4.054 122.972 119.070 -0.252 0.000 2.724 44 H HA 0.245 4.801 4.556 0.000 0.000 0.278 44 H C 0.111 175.300 175.328 -0.232 0.000 1.159 44 H CA -0.363 55.505 56.048 -0.300 0.000 1.254 44 H CB 0.325 29.670 29.762 -0.695 0.000 1.412 44 H HN 0.212 nan 8.280 nan 0.000 0.488 45 K N 1.259 121.630 120.400 -0.048 0.000 2.185 45 K HA 0.208 4.528 4.320 0.000 0.000 0.271 45 K C 0.788 177.378 176.600 -0.016 0.000 1.013 45 K CA -0.420 55.837 56.287 -0.051 0.000 0.943 45 K CB 1.407 33.894 32.500 -0.022 0.000 0.998 45 K HN 0.378 nan 8.250 nan 0.000 0.468 46 S N 1.444 117.097 115.700 -0.078 0.000 2.614 46 S HA 0.140 4.610 4.470 0.000 0.000 0.265 46 S C 0.923 175.578 174.600 0.093 0.000 1.303 46 S CA -0.515 57.628 58.200 -0.096 0.000 1.000 46 S CB 0.241 63.352 63.200 -0.147 0.000 0.935 46 S HN 0.557 nan 8.310 nan 0.000 0.551 47 F N 1.181 121.009 119.950 -0.203 0.000 2.407 47 F HA 0.142 4.669 4.527 0.000 0.000 0.299 47 F C 1.061 176.639 175.800 -0.371 0.000 1.097 47 F CA -0.151 57.691 58.000 -0.263 0.000 1.422 47 F CB 0.006 38.834 39.000 -0.286 0.000 1.067 47 F HN 0.537 nan 8.300 nan 0.000 0.539 48 I N -2.688 117.756 120.570 -0.211 0.000 3.264 48 I HA 0.584 4.754 4.170 0.000 0.000 0.309 48 I C 0.091 176.219 176.117 0.017 0.000 1.099 48 I CA -0.762 60.395 61.300 -0.238 0.000 0.989 48 I CB 1.756 39.444 38.000 -0.519 0.000 1.250 48 I HN -0.249 nan 8.210 nan 0.000 0.478 49 T N -2.637 111.875 114.554 -0.070 0.000 2.718 49 T HA 0.705 5.055 4.350 0.000 0.000 0.267 49 T C 0.721 175.270 174.700 -0.252 0.000 0.957 49 T CA -0.361 61.730 62.100 -0.016 0.000 1.025 49 T CB 0.869 69.722 68.868 -0.026 0.000 1.355 49 T HN 1.887 nan 8.240 nan 0.000 0.572 50 G N -0.197 108.494 108.800 -0.181 0.000 2.131 50 G HA2 -0.124 3.836 3.960 0.000 0.000 0.223 50 G HA3 -0.124 3.836 3.960 0.000 0.000 0.223 50 G C -0.234 174.463 174.900 -0.337 0.000 0.990 50 G CA -0.233 44.713 45.100 -0.257 0.000 0.671 50 G HN 0.622 nan 8.290 nan 0.000 0.521 51 F N 0.330 120.246 119.950 -0.056 0.000 2.411 51 F HA 0.670 5.198 4.527 0.000 0.000 0.324 51 F C 1.005 176.676 175.800 -0.216 0.000 1.086 51 F CA -0.552 57.383 58.000 -0.107 0.000 1.028 51 F CB 1.013 39.973 39.000 -0.067 0.000 1.284 51 F HN -0.169 nan 8.300 nan 0.000 0.501 52 K N 1.987 122.271 120.400 -0.194 0.000 2.265 52 K HA 0.403 4.723 4.320 0.000 0.000 0.267 52 K C -2.684 173.670 176.600 -0.410 0.000 0.994 52 K CA -1.691 54.353 56.287 -0.405 0.000 0.860 52 K CB 1.512 33.561 32.500 -0.752 0.000 1.099 52 K HN 0.152 nan 8.250 nan 0.000 0.448 53 P HA 0.192 nan 4.420 nan 0.000 0.281 53 P C -1.324 175.826 177.300 -0.250 0.000 1.249 53 P CA -0.652 62.306 63.100 -0.236 0.000 0.810 53 P CB 1.186 32.779 31.700 -0.178 0.000 1.008 54 V N 2.805 122.454 119.914 -0.442 0.000 2.686 54 V HA 0.433 4.553 4.120 0.000 0.000 0.306 54 V C -1.359 174.407 176.094 -0.548 0.000 1.065 54 V CA -0.678 61.299 62.300 -0.539 0.000 0.894 54 V CB 1.569 32.781 31.823 -1.018 0.000 1.004 54 V HN 0.356 nan 8.190 nan 0.000 0.424 55 K N 7.441 127.628 120.400 -0.355 0.000 2.394 55 K HA 0.592 4.912 4.320 0.000 0.000 0.260 55 K C -1.123 175.305 176.600 -0.288 0.000 0.967 55 K CA -0.439 55.668 56.287 -0.299 0.000 0.855 55 K CB 2.068 34.442 32.500 -0.211 0.000 1.101 55 K HN 0.617 nan 8.250 nan 0.000 0.433 56 I N 2.376 122.731 120.570 -0.357 0.000 2.307 56 I HA 0.139 4.309 4.170 0.000 0.000 0.289 56 I C -0.254 175.644 176.117 -0.366 0.000 1.021 56 I CA -0.385 60.636 61.300 -0.465 0.000 1.224 56 I CB 1.536 39.135 38.000 -0.669 0.000 1.376 56 I HN 0.426 nan 8.210 nan 0.000 0.470 57 S N 7.460 123.001 115.700 -0.265 0.000 2.433 57 S HA 0.592 5.062 4.470 0.000 0.000 0.310 57 S C -0.199 174.343 174.600 -0.097 0.000 1.097 57 S CA -0.647 57.459 58.200 -0.156 0.000 1.103 57 S CB 1.056 64.203 63.200 -0.089 0.000 0.992 57 S HN 0.359 nan 8.310 nan 0.000 0.469 58 L N 2.280 123.471 121.223 -0.053 0.000 2.343 58 L HA 0.445 4.785 4.340 0.000 0.000 0.275 58 L C 0.735 177.677 176.870 0.120 0.000 1.056 58 L CA -0.619 54.254 54.840 0.056 0.000 0.804 58 L CB 0.901 43.018 42.059 0.096 0.000 1.203 58 L HN 0.599 nan 8.230 nan 0.000 0.440 59 E N 2.056 122.341 120.200 0.142 0.000 1.944 59 E HA 0.041 4.391 4.350 0.000 0.000 0.272 59 E C 0.088 176.813 176.600 0.207 0.000 1.195 59 E CA -0.409 56.074 56.400 0.140 0.000 0.926 59 E CB 0.302 30.063 29.700 0.101 0.000 1.051 59 E HN 0.309 nan 8.360 nan 0.000 0.404 60 F N 5.893 125.877 119.950 0.056 0.000 2.323 60 F HA -0.167 4.360 4.527 0.000 0.000 0.253 60 F C -1.120 174.738 175.800 0.097 0.000 1.122 60 F CA -0.035 58.010 58.000 0.076 0.000 1.270 60 F CB -0.848 38.188 39.000 0.060 0.000 1.533 60 F HN 0.516 nan 8.300 nan 0.000 0.492 61 P HA -0.386 nan 4.420 nan 0.000 0.283 61 P C 1.456 178.659 177.300 -0.161 0.000 0.832 61 P CA 3.259 66.031 63.100 -0.548 0.000 0.963 61 P CB -1.511 30.027 31.700 -0.270 0.000 0.930 62 S N -0.415 115.266 115.700 -0.033 0.000 2.387 62 S HA -0.199 4.271 4.470 0.000 0.000 0.230 62 S C 0.854 175.522 174.600 0.113 0.000 1.035 62 S CA 1.606 59.842 58.200 0.060 0.000 1.014 62 S CB -0.694 62.526 63.200 0.034 0.000 0.836 62 S HN 0.524 nan 8.310 nan 0.000 0.466 63 E N 0.533 120.799 120.200 0.110 0.000 2.197 63 E HA 0.500 4.850 4.350 0.000 0.000 0.281 63 E C -1.312 175.411 176.600 0.205 0.000 0.995 63 E CA -0.999 55.442 56.400 0.068 0.000 0.808 63 E CB 0.831 30.589 29.700 0.097 0.000 1.093 63 E HN 0.590 nan 8.360 nan 0.000 0.394 64 Y N 1.131 121.524 120.300 0.156 0.000 2.581 64 Y HA 0.440 4.990 4.550 0.000 0.000 0.337 64 Y C -0.963 175.053 175.900 0.193 0.000 1.108 64 Y CA -1.299 56.911 58.100 0.183 0.000 1.033 64 Y CB 0.308 38.864 38.460 0.161 0.000 1.318 64 Y HN 0.306 nan 8.280 nan 0.000 0.459 65 I N 3.102 123.898 120.570 0.376 0.000 2.618 65 I HA 0.112 4.282 4.170 0.000 0.000 0.284 65 I C 1.060 177.384 176.117 0.346 0.000 1.146 65 I CA -0.050 61.455 61.300 0.342 0.000 1.425 65 I CB 1.136 39.385 38.000 0.414 0.000 1.383 65 I HN 0.788 nan 8.210 nan 0.000 0.562 66 V N 1.717 121.775 119.914 0.240 0.000 3.605 66 V HA 0.392 4.512 4.120 0.000 0.000 0.284 66 V C 0.265 176.457 176.094 0.163 0.000 1.386 66 V CA 0.192 62.621 62.300 0.215 0.000 1.053 66 V CB -0.158 31.752 31.823 0.145 0.000 0.857 66 V HN 0.878 nan 8.190 nan 0.000 0.436 67 E N -0.273 120.027 120.200 0.167 0.000 2.478 67 E HA 0.525 4.876 4.350 0.000 0.000 0.293 67 E C -2.206 174.450 176.600 0.094 0.000 1.011 67 E CA -0.479 55.990 56.400 0.115 0.000 0.834 67 E CB 2.690 32.426 29.700 0.059 0.000 1.226 67 E HN 0.043 nan 8.360 nan 0.000 0.419 68 V N 3.159 123.110 119.914 0.062 0.000 2.495 68 V HA 0.699 4.819 4.120 0.000 0.000 0.298 68 V C -0.299 175.724 176.094 -0.118 0.000 1.031 68 V CA -0.189 62.067 62.300 -0.073 0.000 0.871 68 V CB 1.484 33.365 31.823 0.097 0.000 0.988 68 V HN 0.757 nan 8.190 nan 0.000 0.432 69 S N 2.722 118.221 115.700 -0.336 0.000 2.671 69 S HA 1.034 5.504 4.470 0.000 0.000 0.277 69 S C -0.338 173.762 174.600 -0.834 0.000 1.165 69 S CA -0.105 57.716 58.200 -0.632 0.000 0.822 69 S CB 2.311 65.256 63.200 -0.424 0.000 1.150 69 S HN 1.575 nan 8.310 nan 0.000 0.479 70 G N -0.475 107.556 108.800 -1.282 0.000 2.335 70 G HA2 0.475 4.435 3.960 0.000 0.000 0.291 70 G HA3 0.475 4.435 3.960 0.000 0.000 0.291 70 G C -2.600 171.977 174.900 -0.539 0.000 1.261 70 G CA -0.676 44.038 45.100 -0.644 0.000 0.871 70 G HN 0.682 nan 8.290 nan 0.000 0.491 71 Y N -1.055 119.305 120.300 0.099 0.000 2.462 71 Y HA 0.644 5.194 4.550 0.000 0.000 0.346 71 Y C 0.023 176.120 175.900 0.329 0.000 0.976 71 Y CA -0.694 57.529 58.100 0.206 0.000 1.044 71 Y CB 2.747 41.262 38.460 0.092 0.000 1.230 71 Y HN 0.358 nan 8.280 nan 0.000 0.455 72 V N 2.676 122.837 119.914 0.411 0.000 2.495 72 V HA 0.938 5.059 4.120 0.000 0.000 0.298 72 V C 0.023 176.243 176.094 0.211 0.000 1.031 72 V CA -0.339 62.123 62.300 0.269 0.000 0.871 72 V CB 1.295 33.219 31.823 0.168 0.000 0.988 72 V HN 0.935 nan 8.190 nan 0.000 0.432 73 G N 3.683 112.579 108.800 0.160 0.000 2.600 73 G HA2 0.516 4.476 3.960 0.000 0.000 0.293 73 G HA3 0.516 4.476 3.960 0.000 0.000 0.293 73 G C -1.644 173.303 174.900 0.079 0.000 1.408 73 G CA -0.876 44.290 45.100 0.111 0.000 0.782 73 G HN 0.496 nan 8.290 nan 0.000 0.482 74 K N -0.285 120.146 120.400 0.052 0.000 2.172 74 K HA 0.630 4.950 4.320 0.000 0.000 0.276 74 K C -1.011 175.589 176.600 -0.001 0.000 1.013 74 K CA -0.554 55.761 56.287 0.046 0.000 0.913 74 K CB 2.208 34.729 32.500 0.036 0.000 1.055 74 K HN 0.180 nan 8.250 nan 0.000 0.461 75 V N 3.583 123.498 119.914 0.001 0.000 2.524 75 V HA 0.101 4.221 4.120 0.000 0.000 0.297 75 V C -0.203 175.952 176.094 0.103 0.000 1.035 75 V CA -0.670 61.562 62.300 -0.113 0.000 0.867 75 V CB 1.376 32.865 31.823 -0.556 0.000 1.004 75 V HN 0.887 nan 8.190 nan 0.000 0.426 76 E N 3.533 123.802 120.200 0.115 0.000 2.586 76 E HA -0.290 4.060 4.350 0.000 0.000 0.259 76 E C 1.282 177.966 176.600 0.140 0.000 1.107 76 E CA 1.096 57.621 56.400 0.208 0.000 0.754 76 E CB -1.371 28.572 29.700 0.405 0.000 1.335 76 E HN 1.670 nan 8.360 nan 0.000 0.411 77 G N -1.211 107.608 108.800 0.032 0.000 2.225 77 G HA2 -0.376 3.584 3.960 0.000 0.000 0.254 77 G HA3 -0.376 3.584 3.960 0.000 0.000 0.254 77 G C 0.012 174.813 174.900 -0.164 0.000 0.988 77 G CA 0.575 45.605 45.100 -0.116 0.000 0.625 77 G HN 0.279 nan 8.290 nan 0.000 0.527 78 Y N 1.476 121.833 120.300 0.094 0.000 2.323 78 Y HA 0.566 5.116 4.550 0.000 0.000 0.331 78 Y C 1.016 176.981 175.900 0.109 0.000 1.092 78 Y CA -0.124 58.047 58.100 0.118 0.000 1.150 78 Y CB 1.472 40.045 38.460 0.188 0.000 1.200 78 Y HN -0.001 nan 8.280 nan 0.000 0.472 79 T N 4.742 119.444 114.554 0.246 0.000 2.727 79 T HA 0.479 4.829 4.350 0.000 0.000 0.295 79 T C -0.208 174.623 174.700 0.218 0.000 0.915 79 T CA -0.473 61.734 62.100 0.178 0.000 1.066 79 T CB -0.453 68.490 68.868 0.125 0.000 0.891 79 T HN 0.544 nan 8.240 nan 0.000 0.516 80 V N 1.005 121.038 119.914 0.199 0.000 3.160 80 V HA 0.716 4.836 4.120 0.000 0.000 0.310 80 V C -0.743 175.471 176.094 0.200 0.000 1.181 80 V CA -1.555 60.878 62.300 0.222 0.000 1.047 80 V CB 1.486 33.478 31.823 0.282 0.000 1.068 80 V HN 0.498 nan 8.190 nan 0.000 0.441 81 I N 2.284 122.994 120.570 0.233 0.000 2.436 81 I HA 0.437 4.607 4.170 0.000 0.000 0.289 81 I C 1.509 177.773 176.117 0.245 0.000 1.083 81 I CA 0.501 61.964 61.300 0.272 0.000 1.372 81 I CB 0.658 38.851 38.000 0.322 0.000 1.408 81 I HN 0.625 nan 8.210 nan 0.000 0.516 82 R N 2.483 123.130 120.500 0.245 0.000 2.237 82 R HA 0.241 4.581 4.340 0.000 0.000 0.195 82 R C 0.424 176.857 176.300 0.222 0.000 0.956 82 R CA 0.223 56.433 56.100 0.184 0.000 1.029 82 R CB 0.383 30.760 30.300 0.128 0.000 0.972 82 R HN 0.597 nan 8.270 nan 0.000 0.493 83 S N 0.022 115.888 115.700 0.277 0.000 2.556 83 S HA 0.599 5.069 4.470 0.000 0.000 0.271 83 S C -1.619 173.103 174.600 0.203 0.000 1.135 83 S CA -0.712 57.634 58.200 0.242 0.000 0.858 83 S CB 1.303 64.647 63.200 0.240 0.000 1.114 83 S HN 0.046 nan 8.310 nan 0.000 0.468 84 L N 2.229 123.539 121.223 0.145 0.000 2.445 84 L HA 0.662 5.002 4.340 0.000 0.000 0.262 84 L C -1.016 175.894 176.870 0.066 0.000 0.974 84 L CA -0.580 54.259 54.840 -0.001 0.000 0.822 84 L CB 2.772 44.723 42.059 -0.180 0.000 1.339 84 L HN 0.673 nan 8.230 nan 0.000 0.409 85 T N 1.888 116.356 114.554 -0.143 0.000 3.011 85 T HA 0.537 4.887 4.350 0.000 0.000 0.303 85 T C -1.105 173.512 174.700 -0.138 0.000 0.997 85 T CA -0.357 61.739 62.100 -0.007 0.000 1.007 85 T CB 0.893 69.727 68.868 -0.058 0.000 1.017 85 T HN 0.111 nan 8.240 nan 0.000 0.443 86 F N 2.780 122.871 119.950 0.234 0.000 2.402 86 F HA 0.509 5.036 4.527 0.000 0.000 0.355 86 F C 0.509 176.467 175.800 0.264 0.000 1.123 86 F CA -0.934 57.216 58.000 0.249 0.000 1.021 86 F CB 1.454 40.623 39.000 0.281 0.000 1.160 86 F HN 0.220 nan 8.300 nan 0.000 0.451 87 K N 2.972 123.546 120.400 0.290 0.000 2.213 87 K HA 0.531 4.851 4.320 0.000 0.000 0.270 87 K C -0.134 176.581 176.600 0.192 0.000 1.002 87 K CA -0.342 56.051 56.287 0.177 0.000 0.868 87 K CB 1.154 33.700 32.500 0.077 0.000 1.093 87 K HN 0.782 nan 8.250 nan 0.000 0.454 88 T N -0.283 114.357 114.554 0.143 0.000 2.870 88 T HA 0.192 4.542 4.350 0.000 0.000 0.277 88 T C 1.089 175.750 174.700 -0.066 0.000 1.000 88 T CA -0.723 61.421 62.100 0.074 0.000 0.982 88 T CB 0.825 69.776 68.868 0.139 0.000 1.249 88 T HN 0.670 nan 8.240 nan 0.000 0.589 89 N N 0.205 118.759 118.700 -0.244 0.000 2.494 89 N HA -0.036 4.704 4.740 0.000 0.000 0.182 89 N C 1.007 176.429 175.510 -0.146 0.000 1.076 89 N CA 0.367 53.268 53.050 -0.249 0.000 0.908 89 N CB -0.113 38.076 38.487 -0.497 0.000 0.967 89 N HN 0.419 nan 8.380 nan 0.000 0.449 90 K N -0.025 120.310 120.400 -0.109 0.000 2.262 90 K HA 0.113 4.433 4.320 0.000 0.000 0.200 90 K C 1.036 177.588 176.600 -0.080 0.000 1.058 90 K CA 0.690 56.937 56.287 -0.066 0.000 0.974 90 K CB 0.493 32.978 32.500 -0.024 0.000 0.910 90 K HN 0.640 nan 8.250 nan 0.000 0.484 91 Q N -1.131 118.601 119.800 -0.114 0.000 2.832 91 Q HA 0.325 4.665 4.340 0.000 0.000 0.322 91 Q C -1.366 174.472 176.000 -0.270 0.000 0.842 91 Q CA -0.785 54.894 55.803 -0.207 0.000 0.780 91 Q CB 1.145 29.704 28.738 -0.298 0.000 1.411 91 Q HN -0.203 nan 8.270 nan 0.000 0.490 92 T N 1.486 115.854 114.554 -0.309 0.000 2.779 92 T HA 0.440 4.790 4.350 0.000 0.000 0.280 92 T C -1.469 173.030 174.700 -0.335 0.000 0.987 92 T CA -0.281 61.689 62.100 -0.217 0.000 0.966 92 T CB 0.195 69.001 68.868 -0.103 0.000 0.933 92 T HN 0.352 nan 8.240 nan 0.000 0.442 93 Y N 2.484 122.878 120.300 0.157 0.000 2.714 93 Y HA 0.414 4.964 4.550 0.000 0.000 0.333 93 Y C 1.584 177.541 175.900 0.096 0.000 1.220 93 Y CA -0.697 57.542 58.100 0.232 0.000 1.513 93 Y CB -0.307 38.396 38.460 0.406 0.000 1.435 93 Y HN 0.917 nan 8.280 nan 0.000 0.489 94 G N 4.303 113.047 108.800 -0.094 0.000 3.597 94 G HA2 -0.130 3.831 3.960 0.000 0.000 0.243 94 G HA3 -0.130 3.831 3.960 0.000 0.000 0.243 94 G C -2.293 172.309 174.900 -0.496 0.000 1.275 94 G CA -1.025 43.914 45.100 -0.269 0.000 0.878 94 G HN 0.365 nan 8.290 nan 0.000 0.611 95 P HA 0.066 nan 4.420 nan 0.000 0.265 95 P C -1.218 175.809 177.300 -0.456 0.000 1.193 95 P CA 0.638 63.586 63.100 -0.252 0.000 0.765 95 P CB 0.246 31.876 31.700 -0.118 0.000 0.823 96 Y N 1.661 121.928 120.300 -0.055 0.000 2.391 96 Y HA 0.578 5.128 4.550 0.000 0.000 0.341 96 Y C 1.197 176.997 175.900 -0.166 0.000 0.965 96 Y CA 0.183 58.083 58.100 -0.334 0.000 1.067 96 Y CB 2.212 40.474 38.460 -0.330 0.000 1.199 96 Y HN 0.874 nan 8.280 nan 0.000 0.450 97 G N 0.409 109.211 108.800 0.002 0.000 2.500 97 G HA2 -0.087 3.873 3.960 0.000 0.000 0.209 97 G HA3 -0.087 3.873 3.960 0.000 0.000 0.209 97 G C -1.794 173.187 174.900 0.135 0.000 1.283 97 G CA -0.973 44.271 45.100 0.240 0.000 0.960 97 G HN 0.564 nan 8.290 nan 0.000 0.528 98 V N 1.423 121.403 119.914 0.110 0.000 2.385 98 V HA 0.488 4.608 4.120 0.000 0.000 0.269 98 V C 1.381 177.433 176.094 -0.071 0.000 1.043 98 V CA 0.602 62.910 62.300 0.013 0.000 0.906 98 V CB 0.998 32.822 31.823 0.002 0.000 0.995 98 V HN 1.413 nan 8.190 nan 0.000 0.467 99 T N 1.154 115.579 114.554 -0.215 0.000 3.607 99 T HA 0.274 4.624 4.350 0.000 0.000 0.225 99 T C 0.218 174.285 174.700 -1.054 0.000 0.904 99 T CA -0.518 61.206 62.100 -0.627 0.000 0.962 99 T CB -0.877 67.705 68.868 -0.477 0.000 1.221 99 T HN 0.528 nan 8.240 nan 0.000 0.641 100 N N 0.539 118.897 118.700 -0.569 0.000 2.292 100 N HA 0.745 5.485 4.740 0.000 0.000 0.303 100 N C 0.561 176.053 175.510 -0.030 0.000 1.140 100 N CA 0.120 52.968 53.050 -0.336 0.000 0.788 100 N CB 2.095 40.493 38.487 -0.149 0.000 1.361 100 N HN 0.556 nan 8.380 nan 0.000 0.489 101 G N -0.014 108.854 108.800 0.113 0.000 2.460 101 G HA2 -0.174 3.786 3.960 0.000 0.000 0.207 101 G HA3 -0.174 3.786 3.960 0.000 0.000 0.207 101 G C -1.246 173.843 174.900 0.314 0.000 1.170 101 G CA -0.613 44.617 45.100 0.216 0.000 1.151 101 G HN 0.534 nan 8.290 nan 0.000 0.575 102 T N 4.616 119.334 114.554 0.273 0.000 2.758 102 T HA 0.655 5.005 4.350 0.000 0.000 0.285 102 T C -2.371 172.358 174.700 0.048 0.000 0.981 102 T CA -0.525 61.670 62.100 0.160 0.000 0.965 102 T CB 2.189 71.121 68.868 0.106 0.000 0.927 102 T HN 0.556 nan 8.240 nan 0.000 0.448 103 P HA 0.431 nan 4.420 nan 0.000 0.277 103 P C -1.040 176.152 177.300 -0.180 0.000 1.240 103 P CA -0.479 62.257 63.100 -0.607 0.000 0.798 103 P CB 0.617 31.912 31.700 -0.676 0.000 0.979 104 F N -0.989 118.797 119.950 -0.273 0.000 2.626 104 F HA 0.778 5.305 4.527 0.000 0.000 0.311 104 F C -1.252 174.476 175.800 -0.120 0.000 1.088 104 F CA -1.037 56.875 58.000 -0.147 0.000 0.949 104 F CB 1.675 40.616 39.000 -0.099 0.000 1.322 104 F HN 0.477 nan 8.300 nan 0.000 0.461 105 S N 1.998 117.724 115.700 0.043 0.000 2.543 105 S HA 0.649 5.119 4.470 0.000 0.000 0.274 105 S C -2.236 172.417 174.600 0.088 0.000 1.149 105 S CA -0.751 57.421 58.200 -0.047 0.000 0.866 105 S CB 1.634 64.756 63.200 -0.129 0.000 1.111 105 S HN 1.390 nan 8.310 nan 0.000 0.457 106 L N 2.979 124.262 121.223 0.099 0.000 2.408 106 L HA 0.615 4.955 4.340 0.000 0.000 0.257 106 L C -2.747 174.168 176.870 0.076 0.000 1.053 106 L CA -1.636 53.263 54.840 0.098 0.000 0.922 106 L CB 1.398 43.541 42.059 0.140 0.000 1.261 106 L HN 0.548 nan 8.230 nan 0.000 0.458 107 P HA 0.329 nan 4.420 nan 0.000 0.284 107 P C -0.746 176.593 177.300 0.065 0.000 1.253 107 P CA -0.149 62.982 63.100 0.052 0.000 0.800 107 P CB 1.636 33.354 31.700 0.029 0.000 0.961 108 I N 2.453 123.075 120.570 0.087 0.000 2.354 108 I HA 0.206 4.376 4.170 0.000 0.000 0.286 108 I C 1.637 177.806 176.117 0.088 0.000 1.007 108 I CA -0.314 61.040 61.300 0.090 0.000 1.167 108 I CB 1.710 39.782 38.000 0.121 0.000 1.320 108 I HN 0.412 nan 8.210 nan 0.000 0.458 109 E N 4.388 124.626 120.200 0.064 0.000 2.076 109 E HA -0.069 4.281 4.350 0.000 0.000 0.190 109 E C 0.228 176.866 176.600 0.062 0.000 0.979 109 E CA 0.839 57.273 56.400 0.058 0.000 0.807 109 E CB 0.413 30.136 29.700 0.039 0.000 0.761 109 E HN 0.609 nan 8.360 nan 0.000 0.454 110 N N -1.058 117.672 118.700 0.050 0.000 2.369 110 N HA 0.445 5.185 4.740 0.000 0.000 0.287 110 N C -1.128 174.397 175.510 0.026 0.000 1.067 110 N CA 0.479 53.550 53.050 0.036 0.000 0.888 110 N CB 2.028 40.528 38.487 0.021 0.000 1.616 110 N HN 0.253 nan 8.380 nan 0.000 0.482 111 G N 0.762 109.567 108.800 0.009 0.000 2.353 111 G HA2 0.195 4.155 3.960 0.000 0.000 0.424 111 G HA3 0.195 4.155 3.960 0.000 0.000 0.424 111 G C -2.202 172.703 174.900 0.009 0.000 1.320 111 G CA -0.867 44.236 45.100 0.006 0.000 0.995 111 G HN 0.535 nan 8.290 nan 0.000 0.580 112 L N -0.179 121.060 121.223 0.028 0.000 2.422 112 L HA 0.594 4.934 4.340 0.000 0.000 0.264 112 L C 0.216 177.147 176.870 0.103 0.000 0.984 112 L CA -0.995 53.882 54.840 0.063 0.000 0.819 112 L CB 2.328 44.408 42.059 0.034 0.000 1.330 112 L HN 0.562 nan 8.230 nan 0.000 0.410 113 I N 2.697 123.353 120.570 0.143 0.000 2.496 113 I HA 0.062 4.232 4.170 0.000 0.000 0.285 113 I C 0.812 177.024 176.117 0.158 0.000 1.080 113 I CA -0.007 61.362 61.300 0.115 0.000 1.404 113 I CB 1.221 39.290 38.000 0.114 0.000 1.403 113 I HN 0.472 nan 8.210 nan 0.000 0.539 114 V N 2.347 122.348 119.914 0.146 0.000 3.276 114 V HA 0.685 4.805 4.120 0.000 0.000 0.319 114 V C 0.236 176.408 176.094 0.131 0.000 1.476 114 V CA 0.044 62.452 62.300 0.181 0.000 1.097 114 V CB 0.045 31.937 31.823 0.116 0.000 0.988 114 V HN 0.883 nan 8.190 nan 0.000 0.473 115 G N -0.234 108.653 108.800 0.144 0.000 2.377 115 G HA2 0.557 4.517 3.960 0.000 0.000 0.297 115 G HA3 0.557 4.517 3.960 0.000 0.000 0.297 115 G C -1.889 173.144 174.900 0.222 0.000 1.547 115 G CA -0.570 44.584 45.100 0.090 0.000 0.833 115 G HN 0.095 nan 8.290 nan 0.000 0.583 116 F N 0.344 120.603 119.950 0.516 0.000 2.588 116 F HA 0.815 5.342 4.527 0.000 0.000 0.314 116 F C 0.378 176.477 175.800 0.499 0.000 1.069 116 F CA -0.638 57.703 58.000 0.568 0.000 0.931 116 F CB 3.040 42.379 39.000 0.565 0.000 1.260 116 F HN 0.713 nan 8.300 nan 0.000 0.465 117 K N 0.580 121.264 120.400 0.475 0.000 2.556 117 K HA 0.952 5.272 4.320 0.000 0.000 0.274 117 K C -0.882 175.396 176.600 -0.537 0.000 0.966 117 K CA -0.987 55.201 56.287 -0.164 0.000 0.865 117 K CB 2.560 35.089 32.500 0.048 0.000 1.444 117 K HN 0.867 nan 8.250 nan 0.000 0.433 118 G N 0.032 108.027 108.800 -1.342 0.000 2.498 118 G HA2 0.364 4.325 3.960 0.000 0.000 0.181 118 G HA3 0.364 4.325 3.960 0.000 0.000 0.181 118 G C -1.646 172.759 174.900 -0.824 0.000 1.169 118 G CA -0.082 44.562 45.100 -0.760 0.000 0.992 118 G HN 0.793 nan 8.290 nan 0.000 0.490 119 S N -0.913 114.438 115.700 -0.581 0.000 2.533 119 S HA 0.739 5.209 4.470 0.000 0.000 0.271 119 S C -1.609 172.917 174.600 -0.122 0.000 1.143 119 S CA -0.642 57.331 58.200 -0.378 0.000 0.891 119 S CB 1.131 63.836 63.200 -0.825 0.000 1.105 119 S HN 0.812 nan 8.310 nan 0.000 0.468 120 I N 3.762 124.316 120.570 -0.028 0.000 2.534 120 I HA 0.527 4.697 4.170 0.000 0.000 0.288 120 I C 0.765 176.649 176.117 -0.388 0.000 1.077 120 I CA -0.755 60.469 61.300 -0.125 0.000 1.051 120 I CB 2.006 39.962 38.000 -0.075 0.000 1.234 120 I HN 0.794 nan 8.210 nan 0.000 0.425 121 G N 3.180 111.616 108.800 -0.608 0.000 3.345 121 G HA2 0.101 4.061 3.960 0.000 0.000 0.202 121 G HA3 0.101 4.061 3.960 0.000 0.000 0.202 121 G C 0.354 174.522 174.900 -1.219 0.000 1.740 121 G CA 0.351 44.614 45.100 -1.396 0.000 0.806 121 G HN 0.434 nan 8.290 nan 0.000 0.718 122 Y N -0.438 119.206 120.300 -1.094 0.000 2.242 122 Y HA 0.165 4.715 4.550 0.000 0.000 0.291 122 Y C 0.855 176.126 175.900 -1.048 0.000 1.137 122 Y CA 0.163 57.595 58.100 -1.112 0.000 1.181 122 Y CB 0.168 37.551 38.460 -1.795 0.000 0.989 122 Y HN 0.171 nan 8.280 nan 0.000 0.527 123 W N -1.742 119.582 121.300 0.039 0.000 3.017 123 W HA 0.366 5.026 4.660 0.000 0.000 0.341 123 W C -1.015 175.480 176.519 -0.040 0.000 1.180 123 W CA -1.882 55.491 57.345 0.045 0.000 1.097 123 W CB 0.526 30.075 29.460 0.149 0.000 1.468 123 W HN -0.475 nan 8.180 nan 0.000 0.584 124 L N 2.997 124.360 121.223 0.234 0.000 2.597 124 L HA 0.029 4.369 4.340 0.000 0.000 0.271 124 L C 1.047 178.019 176.870 0.171 0.000 1.157 124 L CA 0.986 55.913 54.840 0.145 0.000 0.928 124 L CB -0.197 41.952 42.059 0.150 0.000 1.216 124 L HN 0.252 nan 8.230 nan 0.000 0.481 125 D N 4.679 125.112 120.400 0.055 0.000 2.137 125 D HA -0.043 4.597 4.640 0.000 0.000 0.202 125 D C -0.277 176.143 176.300 0.200 0.000 0.970 125 D CA 1.725 55.781 54.000 0.094 0.000 0.837 125 D CB 0.062 40.849 40.800 -0.022 0.000 0.981 125 D HN 0.638 nan 8.370 nan 0.000 0.475 126 Y N -1.484 118.907 120.300 0.150 0.000 2.741 126 Y HA 0.468 5.018 4.550 0.000 0.000 0.339 126 Y C -1.563 174.464 175.900 0.211 0.000 1.226 126 Y CA -2.003 56.150 58.100 0.088 0.000 1.072 126 Y CB 0.584 39.019 38.460 -0.043 0.000 1.331 126 Y HN -0.128 nan 8.280 nan 0.000 0.453 127 F N -1.062 119.019 119.950 0.219 0.000 2.693 127 F HA 0.899 5.426 4.527 0.000 0.000 0.309 127 F C -1.562 174.329 175.800 0.151 0.000 1.129 127 F CA -0.983 57.124 58.000 0.178 0.000 0.948 127 F CB 1.721 40.874 39.000 0.254 0.000 1.315 127 F HN 0.579 nan 8.300 nan 0.000 0.447 128 S N 1.667 117.489 115.700 0.203 0.000 2.634 128 S HA 0.815 5.285 4.470 0.000 0.000 0.296 128 S C -1.099 173.630 174.600 0.216 0.000 1.104 128 S CA -0.824 57.397 58.200 0.035 0.000 0.920 128 S CB 1.968 65.136 63.200 -0.053 0.000 1.111 128 S HN 0.617 nan 8.310 nan 0.000 0.493 129 I N 1.687 122.290 120.570 0.055 0.000 2.498 129 I HA 0.359 4.529 4.170 0.000 0.000 0.290 129 I C -1.467 174.641 176.117 -0.014 0.000 1.032 129 I CA -0.675 60.637 61.300 0.020 0.000 1.073 129 I CB 1.468 39.480 38.000 0.018 0.000 1.251 129 I HN 0.557 nan 8.210 nan 0.000 0.426 130 Y N 6.107 126.349 120.300 -0.097 0.000 2.316 130 Y HA 0.482 5.032 4.550 0.000 0.000 0.331 130 Y C -0.067 175.807 175.900 -0.044 0.000 1.083 130 Y CA -0.106 57.962 58.100 -0.054 0.000 1.206 130 Y CB 0.833 39.270 38.460 -0.039 0.000 1.195 130 Y HN 0.272 nan 8.280 nan 0.000 0.497 131 L N 2.746 124.024 121.223 0.093 0.000 2.362 131 L HA 0.741 5.081 4.340 0.000 0.000 0.271 131 L C -0.218 176.689 176.870 0.061 0.000 1.002 131 L CA -0.631 54.248 54.840 0.066 0.000 0.818 131 L CB 2.141 44.218 42.059 0.031 0.000 1.298 131 L HN 0.627 nan 8.230 nan 0.000 0.420 132 S N 1.476 117.208 115.700 0.054 0.000 2.587 132 S HA 0.644 5.114 4.470 0.000 0.000 0.269 132 S C -1.128 173.486 174.600 0.024 0.000 1.154 132 S CA -0.611 57.612 58.200 0.038 0.000 0.824 132 S CB 1.223 64.450 63.200 0.046 0.000 1.118 132 S HN 0.458 nan 8.310 nan 0.000 0.462 133 L N 0.000 121.230 121.223 0.011 0.000 2.949 133 L HA 0.000 4.340 4.340 0.000 0.000 0.249 133 L CA 0.000 54.838 54.840 -0.003 0.000 0.813 133 L CB 0.000 42.055 42.059 -0.006 0.000 0.961 133 L HN 0.000 nan 8.230 nan 0.000 0.502