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 1kuj_1_A DATA FIRST_RESID 1 DATA SEQUENCE GKAFDDGAFT GIREINLSYN KETAIGDFQV VYDLNGSPYV GQNHKSFITG DATA SEQUENCE FTPVKISLDF PSEYIMEVSG YTGNVSGYVV VRSLTFKTNK KTYGPYGVTS DATA SEQUENCE GTPFNLPIEN GLIVGFKGSI GYWLDYFSMY 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 3.957 3.960 -0.005 0.000 0.244 1 G C 0.000 174.945 174.900 0.076 0.000 0.946 1 G CA 0.000 45.072 45.100 -0.047 0.000 0.502 2 K N 0.718 121.155 120.400 0.061 0.000 2.262 2 K HA 0.627 4.944 4.320 -0.005 0.000 0.282 2 K C 0.370 177.037 176.600 0.110 0.000 1.066 2 K CA -0.171 56.216 56.287 0.168 0.000 0.901 2 K CB 0.941 33.604 32.500 0.271 0.000 1.089 2 K HN 0.757 nan 8.250 nan 0.000 0.476 3 A N 4.367 127.246 122.820 0.099 0.000 2.425 3 A HA 0.395 4.712 4.320 -0.005 0.000 0.249 3 A C -0.497 177.160 177.584 0.120 0.000 1.084 3 A CA -0.285 51.782 52.037 0.049 0.000 0.781 3 A CB -0.146 18.888 19.000 0.056 0.000 1.019 3 A HN 0.710 nan 8.150 nan 0.000 0.490 4 F N -0.155 119.762 119.950 -0.055 0.000 2.613 4 F HA 0.794 5.318 4.527 -0.005 0.000 0.314 4 F C -1.031 174.764 175.800 -0.008 0.000 1.075 4 F CA -1.366 56.573 58.000 -0.103 0.000 0.945 4 F CB 2.033 40.726 39.000 -0.511 0.000 1.310 4 F HN 0.382 nan 8.300 nan 0.000 0.467 5 D N 1.876 122.361 120.400 0.141 0.000 2.365 5 D HA 0.196 4.833 4.640 -0.005 0.000 0.235 5 D C -0.378 176.114 176.300 0.319 0.000 1.368 5 D CA -0.219 53.878 54.000 0.162 0.000 1.001 5 D CB 1.113 41.985 40.800 0.120 0.000 1.364 5 D HN 0.601 nan 8.370 nan 0.000 0.577 6 D N 2.020 122.701 120.400 0.468 0.000 2.178 6 D HA 0.167 4.804 4.640 -0.005 0.000 0.202 6 D C 1.382 177.793 176.300 0.185 0.000 0.974 6 D CA 1.674 55.960 54.000 0.476 0.000 0.841 6 D CB 0.070 41.284 40.800 0.691 0.000 0.953 6 D HN 0.751 nan 8.370 nan 0.000 0.478 7 G N -0.147 108.556 108.800 -0.161 0.000 2.582 7 G HA2 0.175 4.132 3.960 -0.005 0.000 0.222 7 G HA3 0.175 4.132 3.960 -0.005 0.000 0.222 7 G C -0.735 173.401 174.900 -1.272 0.000 1.311 7 G CA -0.293 44.391 45.100 -0.693 0.000 0.915 7 G HN 0.512 nan 8.290 nan 0.000 0.528 8 A N -0.802 121.234 122.820 -1.308 0.000 2.325 8 A HA 0.983 5.300 4.320 -0.005 0.000 0.333 8 A C -0.515 176.245 177.584 -1.374 0.000 1.155 8 A CA -0.175 51.232 52.037 -1.050 0.000 0.814 8 A CB 0.915 19.583 19.000 -0.554 0.000 1.206 8 A HN 1.310 nan 8.150 nan 0.000 0.482 9 F N -0.797 118.888 119.950 -0.442 0.000 2.953 9 F HA 0.477 5.002 4.527 -0.002 0.000 0.360 9 F C 1.507 177.221 175.800 -0.144 0.000 1.249 9 F CA -0.183 57.610 58.000 -0.344 0.000 1.063 9 F CB 1.028 39.745 39.000 -0.473 0.000 1.500 9 F HN 0.432 nan 8.300 nan 0.000 0.517 10 T N -0.559 114.080 114.554 0.141 0.000 3.037 10 T HA 0.517 4.864 4.350 -0.005 0.000 0.251 10 T C 0.323 175.143 174.700 0.200 0.000 1.079 10 T CA 0.628 62.804 62.100 0.128 0.000 1.067 10 T CB 0.214 69.162 68.868 0.134 0.000 0.948 10 T HN 0.869 nan 8.240 nan 0.000 0.496 11 G N 0.506 109.436 108.800 0.217 0.000 2.317 11 G HA2 0.498 4.455 3.960 -0.005 0.000 0.293 11 G HA3 0.498 4.455 3.960 -0.005 0.000 0.293 11 G C -2.238 172.787 174.900 0.210 0.000 1.287 11 G CA -1.014 44.250 45.100 0.274 0.000 0.850 11 G HN 0.203 nan 8.290 nan 0.000 0.515 12 I N 0.295 120.988 120.570 0.204 0.000 2.466 12 I HA 0.463 4.629 4.170 -0.005 0.000 0.289 12 I C 0.898 177.007 176.117 -0.013 0.000 1.026 12 I CA -0.743 60.613 61.300 0.093 0.000 1.078 12 I CB 2.530 40.641 38.000 0.186 0.000 1.249 12 I HN 0.605 nan 8.210 nan 0.000 0.429 13 R N 2.550 122.940 120.500 -0.183 0.000 2.142 13 R HA 0.259 4.596 4.340 -0.005 0.000 0.204 13 R C 0.175 176.385 176.300 -0.151 0.000 1.059 13 R CA 0.348 56.357 56.100 -0.152 0.000 1.055 13 R CB 0.768 30.919 30.300 -0.248 0.000 0.976 13 R HN 0.614 nan 8.270 nan 0.000 0.483 14 E N 0.243 120.289 120.200 -0.256 0.000 2.375 14 E HA 0.342 4.689 4.350 -0.005 0.000 0.280 14 E C -1.564 174.771 176.600 -0.441 0.000 0.972 14 E CA -0.503 55.713 56.400 -0.308 0.000 0.782 14 E CB 1.833 31.376 29.700 -0.262 0.000 1.229 14 E HN -0.048 nan 8.360 nan 0.000 0.439 15 I N 3.168 123.437 120.570 -0.502 0.000 2.436 15 I HA 0.364 4.531 4.170 -0.005 0.000 0.289 15 I C -0.773 174.997 176.117 -0.577 0.000 1.010 15 I CA -0.891 60.009 61.300 -0.667 0.000 1.098 15 I CB 1.748 39.258 38.000 -0.818 0.000 1.266 15 I HN 0.341 nan 8.210 nan 0.000 0.434 16 N N 7.920 126.258 118.700 -0.604 0.000 2.518 16 N HA 0.520 5.257 4.740 -0.005 0.000 0.254 16 N C -1.094 174.149 175.510 -0.445 0.000 0.979 16 N CA -0.449 52.335 53.050 -0.443 0.000 0.930 16 N CB 2.243 40.514 38.487 -0.360 0.000 1.152 16 N HN 0.368 nan 8.380 nan 0.000 0.505 17 L N -0.462 120.567 121.223 -0.324 0.000 2.257 17 L HA 0.857 5.194 4.340 -0.005 0.000 0.257 17 L C 0.158 176.965 176.870 -0.104 0.000 1.033 17 L CA -0.926 53.804 54.840 -0.183 0.000 0.835 17 L CB 1.480 43.531 42.059 -0.014 0.000 1.398 17 L HN 0.343 nan 8.230 nan 0.000 0.429 18 S N -0.629 115.034 115.700 -0.062 0.000 2.569 18 S HA 0.900 5.366 4.470 -0.005 0.000 0.280 18 S C -1.192 173.458 174.600 0.083 0.000 1.111 18 S CA -0.500 57.688 58.200 -0.021 0.000 0.887 18 S CB 1.543 64.673 63.200 -0.118 0.000 1.095 18 S HN 1.260 nan 8.310 nan 0.000 0.476 19 Y N -0.454 119.928 120.300 0.137 0.000 2.625 19 Y HA 0.729 5.276 4.550 -0.005 0.000 0.338 19 Y C -1.387 174.795 175.900 0.469 0.000 1.123 19 Y CA -1.201 57.075 58.100 0.293 0.000 1.046 19 Y CB 1.143 39.734 38.460 0.218 0.000 1.299 19 Y HN 0.745 nan 8.280 nan 0.000 0.464 20 N N 2.054 121.029 118.700 0.458 0.000 2.448 20 N HA 0.157 4.894 4.740 -0.005 0.000 0.279 20 N C 0.038 175.699 175.510 0.252 0.000 1.025 20 N CA -0.534 52.640 53.050 0.207 0.000 0.898 20 N CB 2.108 40.679 38.487 0.140 0.000 1.303 20 N HN 0.843 nan 8.380 nan 0.000 0.495 21 K N 1.831 122.361 120.400 0.216 0.000 2.442 21 K HA -0.079 4.237 4.320 -0.005 0.000 0.200 21 K C 0.642 177.304 176.600 0.103 0.000 1.045 21 K CA 1.610 58.022 56.287 0.207 0.000 0.937 21 K CB 0.335 32.940 32.500 0.175 0.000 0.757 21 K HN 0.524 nan 8.250 nan 0.000 0.474 22 E N -1.353 118.889 120.200 0.069 0.000 2.473 22 E HA 0.048 4.395 4.350 -0.005 0.000 0.204 22 E C 1.166 177.758 176.600 -0.013 0.000 0.994 22 E CA 0.951 57.365 56.400 0.023 0.000 0.945 22 E CB 0.815 30.524 29.700 0.016 0.000 0.990 22 E HN 0.551 nan 8.360 nan 0.000 0.493 23 T N -1.861 112.689 114.554 -0.007 0.000 3.066 23 T HA 0.718 5.065 4.350 -0.005 0.000 0.176 23 T C 0.720 175.300 174.700 -0.199 0.000 0.826 23 T CA 0.372 62.368 62.100 -0.173 0.000 1.280 23 T CB 0.493 69.272 68.868 -0.147 0.000 2.214 23 T HN 0.057 nan 8.240 nan 0.000 0.399 24 A N -0.224 122.528 122.820 -0.114 0.000 2.594 24 A HA 0.659 4.976 4.320 -0.005 0.000 0.307 24 A C -1.378 176.414 177.584 0.346 0.000 1.203 24 A CA -0.874 51.189 52.037 0.044 0.000 0.644 24 A CB 0.161 19.082 19.000 -0.132 0.000 1.349 24 A HN 0.525 nan 8.150 nan 0.000 0.510 25 I N 1.255 121.994 120.570 0.281 0.000 2.634 25 I HA 0.365 4.532 4.170 -0.005 0.000 0.284 25 I C 1.243 177.427 176.117 0.113 0.000 1.124 25 I CA 1.126 62.560 61.300 0.222 0.000 1.417 25 I CB 0.382 38.461 38.000 0.132 0.000 1.396 25 I HN 0.874 nan 8.210 nan 0.000 0.571 26 G N 5.252 113.858 108.800 -0.323 0.000 2.583 26 G HA2 0.097 4.054 3.960 -0.005 0.000 0.214 26 G HA3 0.097 4.054 3.960 -0.005 0.000 0.214 26 G C -0.201 174.412 174.900 -0.477 0.000 2.072 26 G CA -0.096 44.475 45.100 -0.881 0.000 0.745 26 G HN 0.512 nan 8.290 nan 0.000 0.762 27 D N 0.028 120.137 120.400 -0.486 0.000 2.382 27 D HA 0.460 5.097 4.640 -0.005 0.000 0.240 27 D C -1.264 174.982 176.300 -0.090 0.000 1.146 27 D CA 0.427 54.280 54.000 -0.245 0.000 0.897 27 D CB 1.620 42.284 40.800 -0.227 0.000 1.197 27 D HN 0.009 nan 8.370 nan 0.000 0.432 28 F N 1.047 120.829 119.950 -0.280 0.000 2.605 28 F HA 0.245 4.768 4.527 -0.006 0.000 0.320 28 F C -1.181 174.427 175.800 -0.320 0.000 1.159 28 F CA -0.497 57.325 58.000 -0.297 0.000 0.999 28 F CB 1.536 40.363 39.000 -0.289 0.000 1.258 28 F HN 0.051 nan 8.300 nan 0.000 0.464 29 Q N 4.765 124.023 119.800 -0.903 0.000 2.391 29 Q HA 0.704 5.041 4.340 -0.005 0.000 0.279 29 Q C -2.284 173.181 176.000 -0.891 0.000 1.028 29 Q CA -0.643 54.734 55.803 -0.711 0.000 0.836 29 Q CB 2.908 31.339 28.738 -0.512 0.000 1.414 29 Q HN 0.571 nan 8.270 nan 0.000 0.397 30 V N 1.933 121.420 119.914 -0.711 0.000 2.733 30 V HA 0.445 4.562 4.120 -0.005 0.000 0.306 30 V C -0.515 175.115 176.094 -0.773 0.000 1.084 30 V CA -0.808 60.982 62.300 -0.849 0.000 0.905 30 V CB 2.156 33.314 31.823 -1.108 0.000 1.010 30 V HN 0.580 nan 8.190 nan 0.000 0.424 31 V N 5.421 124.960 119.914 -0.625 0.000 2.334 31 V HA 0.407 4.524 4.120 -0.005 0.000 0.267 31 V C -0.443 175.373 176.094 -0.464 0.000 1.040 31 V CA -0.388 61.654 62.300 -0.429 0.000 0.866 31 V CB 0.297 31.941 31.823 -0.299 0.000 1.019 31 V HN 0.726 nan 8.190 nan 0.000 0.468 32 Y N 2.196 122.335 120.300 -0.269 0.000 2.344 32 Y HA 0.424 4.972 4.550 -0.004 0.000 0.330 32 Y C 0.538 176.274 175.900 -0.273 0.000 1.330 32 Y CA -0.589 57.322 58.100 -0.316 0.000 1.479 32 Y CB 0.752 38.799 38.460 -0.688 0.000 1.428 32 Y HN 0.582 nan 8.280 nan 0.000 0.544 33 D N 0.504 120.858 120.400 -0.077 0.000 2.278 33 D HA 0.375 5.012 4.640 -0.005 0.000 0.245 33 D C -1.778 174.552 176.300 0.048 0.000 1.052 33 D CA -0.465 53.414 54.000 -0.203 0.000 0.834 33 D CB 1.064 41.473 40.800 -0.652 0.000 1.194 33 D HN 0.328 nan 8.370 nan 0.000 0.481 34 L N 4.183 125.465 121.223 0.099 0.000 2.384 34 L HA 0.447 4.784 4.340 -0.005 0.000 0.261 34 L C -0.648 176.287 176.870 0.108 0.000 1.024 34 L CA -0.265 54.671 54.840 0.160 0.000 0.899 34 L CB -0.072 42.144 42.059 0.261 0.000 1.243 34 L HN 0.660 nan 8.230 nan 0.000 0.449 35 N N 3.920 122.677 118.700 0.094 0.000 2.714 35 N HA -0.210 4.527 4.740 -0.005 0.000 0.252 35 N C 0.986 176.555 175.510 0.098 0.000 1.014 35 N CA 0.870 53.974 53.050 0.090 0.000 0.735 35 N CB -1.002 37.525 38.487 0.066 0.000 0.924 35 N HN 1.134 nan 8.380 nan 0.000 0.540 36 G N -2.465 106.405 108.800 0.116 0.000 2.234 36 G HA2 -0.297 3.660 3.960 -0.005 0.000 0.235 36 G HA3 -0.297 3.660 3.960 -0.005 0.000 0.235 36 G C 0.040 174.986 174.900 0.077 0.000 0.997 36 G CA 0.228 45.404 45.100 0.125 0.000 0.623 36 G HN 0.495 nan 8.290 nan 0.000 0.514 37 S N 2.342 118.076 115.700 0.056 0.000 2.475 37 S HA 0.646 5.113 4.470 -0.005 0.000 0.298 37 S C -2.508 172.101 174.600 0.015 0.000 1.119 37 S CA -1.032 57.190 58.200 0.038 0.000 1.085 37 S CB 2.381 65.613 63.200 0.053 0.000 1.028 37 S HN 0.165 nan 8.310 nan 0.000 0.489 38 P HA 0.102 nan 4.420 nan 0.000 0.268 38 P C -1.296 176.009 177.300 0.008 0.000 1.205 38 P CA 0.001 63.068 63.100 -0.056 0.000 0.771 38 P CB 0.170 31.823 31.700 -0.079 0.000 0.858 39 Y N 3.564 123.793 120.300 -0.119 0.000 2.338 39 Y HA 0.374 4.921 4.550 -0.004 0.000 0.328 39 Y C -0.848 174.961 175.900 -0.152 0.000 0.965 39 Y CA -0.979 57.063 58.100 -0.096 0.000 1.208 39 Y CB 0.977 39.388 38.460 -0.082 0.000 1.132 39 Y HN 0.017 nan 8.280 nan 0.000 0.469 40 V N 7.213 126.914 119.914 -0.356 0.000 2.387 40 V HA 0.319 4.436 4.120 -0.005 0.000 0.260 40 V C 0.979 176.914 176.094 -0.266 0.000 1.054 40 V CA 0.078 62.209 62.300 -0.282 0.000 0.967 40 V CB 0.098 31.764 31.823 -0.262 0.000 1.036 40 V HN 0.985 nan 8.190 nan 0.000 0.481 41 G N 3.720 112.472 108.800 -0.081 0.000 2.569 41 G HA2 0.272 4.229 3.960 -0.005 0.000 0.249 41 G HA3 0.272 4.229 3.960 -0.005 0.000 0.249 41 G C -0.131 174.699 174.900 -0.116 0.000 1.216 41 G CA -0.310 44.838 45.100 0.080 0.000 0.845 41 G HN 0.706 nan 8.290 nan 0.000 0.568 42 Q N 0.057 119.813 119.800 -0.074 0.000 2.395 42 Q HA -0.032 4.305 4.340 -0.005 0.000 0.271 42 Q C -0.096 175.530 176.000 -0.624 0.000 1.026 42 Q CA -0.414 55.238 55.803 -0.251 0.000 0.900 42 Q CB 0.392 29.072 28.738 -0.097 0.000 1.266 42 Q HN 0.517 nan 8.270 nan 0.000 0.430 43 N N 2.247 120.657 118.700 -0.483 0.000 2.430 43 N HA 0.033 4.770 4.740 -0.005 0.000 0.265 43 N C -1.414 173.749 175.510 -0.578 0.000 1.100 43 N CA 0.032 52.776 53.050 -0.510 0.000 0.961 43 N CB 0.473 38.782 38.487 -0.296 0.000 1.075 43 N HN 0.453 nan 8.380 nan 0.000 0.478 44 H N 3.453 122.381 119.070 -0.236 0.000 2.724 44 H HA 0.215 4.767 4.556 -0.005 0.000 0.278 44 H C -0.088 175.122 175.328 -0.197 0.000 1.159 44 H CA -0.410 55.489 56.048 -0.248 0.000 1.254 44 H CB 0.405 29.834 29.762 -0.555 0.000 1.412 44 H HN 0.272 nan 8.280 nan 0.000 0.488 45 K N 1.641 122.007 120.400 -0.057 0.000 2.205 45 K HA 0.134 4.451 4.320 -0.005 0.000 0.279 45 K C 0.748 177.301 176.600 -0.078 0.000 1.027 45 K CA -0.399 55.849 56.287 -0.065 0.000 0.932 45 K CB 2.156 34.646 32.500 -0.017 0.000 1.032 45 K HN 0.431 nan 8.250 nan 0.000 0.466 46 S N 1.614 117.229 115.700 -0.142 0.000 2.579 46 S HA 0.083 4.550 4.470 -0.005 0.000 0.275 46 S C 0.824 175.433 174.600 0.014 0.000 1.345 46 S CA -0.428 57.661 58.200 -0.186 0.000 1.031 46 S CB 0.157 63.250 63.200 -0.178 0.000 0.892 46 S HN 0.368 nan 8.310 nan 0.000 0.529 47 F N 2.561 122.450 119.950 -0.101 0.000 2.604 47 F HA 0.235 4.759 4.527 -0.005 0.000 0.298 47 F C 0.924 176.574 175.800 -0.251 0.000 1.131 47 F CA -0.272 57.657 58.000 -0.118 0.000 1.457 47 F CB -1.053 37.937 39.000 -0.018 0.000 1.095 47 F HN 0.527 nan 8.300 nan 0.000 0.574 48 I N -3.151 117.331 120.570 -0.147 0.000 2.957 48 I HA 0.660 4.827 4.170 -0.005 0.000 0.310 48 I C 0.235 176.329 176.117 -0.038 0.000 1.063 48 I CA -0.940 60.207 61.300 -0.256 0.000 1.033 48 I CB 1.964 39.592 38.000 -0.621 0.000 1.230 48 I HN -0.148 nan 8.210 nan 0.000 0.447 49 T N -1.136 113.348 114.554 -0.118 0.000 2.889 49 T HA 0.741 5.088 4.350 -0.005 0.000 0.278 49 T C 0.714 175.245 174.700 -0.282 0.000 0.995 49 T CA -0.207 61.851 62.100 -0.069 0.000 0.966 49 T CB 1.146 69.975 68.868 -0.066 0.000 1.237 49 T HN 1.831 nan 8.240 nan 0.000 0.591 50 G N -0.352 108.301 108.800 -0.246 0.000 2.154 50 G HA2 -0.076 3.881 3.960 -0.005 0.000 0.186 50 G HA3 -0.076 3.881 3.960 -0.005 0.000 0.186 50 G C -0.283 174.349 174.900 -0.447 0.000 1.000 50 G CA -0.504 44.383 45.100 -0.355 0.000 0.664 50 G HN 0.634 nan 8.290 nan 0.000 0.513 51 F N 1.011 120.921 119.950 -0.067 0.000 2.450 51 F HA 0.706 5.230 4.527 -0.005 0.000 0.328 51 F C 0.879 176.573 175.800 -0.178 0.000 1.068 51 F CA -0.485 57.449 58.000 -0.110 0.000 1.007 51 F CB 1.617 40.576 39.000 -0.069 0.000 1.251 51 F HN -0.082 nan 8.300 nan 0.000 0.492 52 T N 3.862 118.348 114.554 -0.114 0.000 2.758 52 T HA 0.330 4.677 4.350 -0.005 0.000 0.285 52 T C -2.616 171.994 174.700 -0.150 0.000 0.981 52 T CA -1.394 60.574 62.100 -0.221 0.000 0.965 52 T CB 1.159 69.751 68.868 -0.460 0.000 0.927 52 T HN 0.213 nan 8.240 nan 0.000 0.448 53 P HA 0.405 nan 4.420 nan 0.000 0.275 53 P C -1.058 176.237 177.300 -0.008 0.000 1.228 53 P CA -0.409 62.670 63.100 -0.034 0.000 0.786 53 P CB 1.013 32.684 31.700 -0.048 0.000 0.927 54 V N 2.900 122.773 119.914 -0.068 0.000 2.686 54 V HA 0.362 4.479 4.120 -0.005 0.000 0.306 54 V C -0.017 175.960 176.094 -0.194 0.000 1.065 54 V CA -0.596 61.625 62.300 -0.132 0.000 0.894 54 V CB 2.202 33.804 31.823 -0.368 0.000 1.004 54 V HN 0.528 nan 8.190 nan 0.000 0.424 55 K N 4.879 125.191 120.400 -0.146 0.000 2.358 55 K HA 0.685 5.001 4.320 -0.005 0.000 0.260 55 K C -1.381 175.115 176.600 -0.174 0.000 0.956 55 K CA -0.593 55.587 56.287 -0.177 0.000 0.834 55 K CB 1.369 33.791 32.500 -0.129 0.000 1.102 55 K HN 0.666 nan 8.250 nan 0.000 0.431 56 I N 3.562 123.961 120.570 -0.286 0.000 2.428 56 I HA 0.128 4.295 4.170 -0.005 0.000 0.279 56 I C -0.599 175.296 176.117 -0.369 0.000 1.040 56 I CA -0.464 60.599 61.300 -0.396 0.000 1.171 56 I CB 1.769 39.413 38.000 -0.594 0.000 1.312 56 I HN 0.467 nan 8.210 nan 0.000 0.470 57 S N 7.332 122.895 115.700 -0.228 0.000 2.415 57 S HA 0.487 4.954 4.470 -0.005 0.000 0.313 57 S C 0.066 174.613 174.600 -0.089 0.000 1.067 57 S CA -0.596 57.518 58.200 -0.143 0.000 1.099 57 S CB 0.251 63.411 63.200 -0.068 0.000 0.991 57 S HN 0.366 nan 8.310 nan 0.000 0.491 58 L N 2.115 123.284 121.223 -0.090 0.000 2.418 58 L HA 0.341 4.678 4.340 -0.005 0.000 0.265 58 L C 0.676 177.604 176.870 0.096 0.000 1.143 58 L CA -0.700 54.150 54.840 0.017 0.000 0.809 58 L CB 0.391 42.474 42.059 0.041 0.000 1.124 58 L HN 0.410 nan 8.230 nan 0.000 0.456 59 D N 1.806 122.275 120.400 0.115 0.000 2.619 59 D HA 0.079 4.715 4.640 -0.005 0.000 0.224 59 D C -0.415 175.967 176.300 0.137 0.000 1.133 59 D CA -0.322 53.745 54.000 0.112 0.000 1.017 59 D CB -0.295 40.551 40.800 0.077 0.000 1.077 59 D HN 0.204 nan 8.370 nan 0.000 0.503 60 F N 3.286 123.268 119.950 0.054 0.000 2.484 60 F HA 0.292 4.815 4.527 -0.007 0.000 0.360 60 F C -1.153 174.688 175.800 0.070 0.000 1.101 60 F CA -1.454 56.592 58.000 0.077 0.000 1.251 60 F CB 1.056 40.093 39.000 0.062 0.000 1.132 60 F HN 0.197 nan 8.300 nan 0.000 0.570 61 P HA 0.014 nan 4.420 nan 0.000 0.261 61 P C 0.897 178.033 177.300 -0.274 0.000 1.268 61 P CA 0.698 63.152 63.100 -1.077 0.000 0.833 61 P CB 0.163 31.117 31.700 -1.243 0.000 1.231 62 S N -0.524 115.112 115.700 -0.106 0.000 2.423 62 S HA -0.091 4.375 4.470 -0.005 0.000 0.231 62 S C 0.952 175.613 174.600 0.102 0.000 1.014 62 S CA 0.309 58.528 58.200 0.031 0.000 0.965 62 S CB -0.589 62.619 63.200 0.013 0.000 0.785 62 S HN 0.311 nan 8.310 nan 0.000 0.495 63 E N 0.432 120.679 120.200 0.078 0.000 2.175 63 E HA 0.503 4.850 4.350 -0.005 0.000 0.278 63 E C -1.325 175.361 176.600 0.144 0.000 0.969 63 E CA -1.046 55.372 56.400 0.030 0.000 0.796 63 E CB 0.820 30.560 29.700 0.066 0.000 1.104 63 E HN 0.564 nan 8.360 nan 0.000 0.395 64 Y N 1.279 121.657 120.300 0.130 0.000 2.581 64 Y HA 0.453 5.001 4.550 -0.003 0.000 0.337 64 Y C -0.920 175.091 175.900 0.185 0.000 1.108 64 Y CA -1.350 56.848 58.100 0.164 0.000 1.033 64 Y CB 0.431 38.978 38.460 0.144 0.000 1.318 64 Y HN 0.304 nan 8.280 nan 0.000 0.459 65 I N 3.479 124.258 120.570 0.347 0.000 2.598 65 I HA 0.068 4.235 4.170 -0.005 0.000 0.284 65 I C 0.682 177.003 176.117 0.340 0.000 1.140 65 I CA 0.553 62.051 61.300 0.329 0.000 1.420 65 I CB 0.854 39.105 38.000 0.419 0.000 1.387 65 I HN 0.845 nan 8.210 nan 0.000 0.553 66 M N 4.348 124.091 119.600 0.239 0.000 2.421 66 M HA 0.216 4.693 4.480 -0.005 0.000 0.258 66 M C 0.296 176.709 176.300 0.188 0.000 1.122 66 M CA 0.482 55.915 55.300 0.221 0.000 1.078 66 M CB 0.534 33.221 32.600 0.144 0.000 1.380 66 M HN 0.560 nan 8.290 nan 0.000 0.499 67 E N 0.306 120.622 120.200 0.195 0.000 2.354 67 E HA 0.409 4.756 4.350 -0.005 0.000 0.283 67 E C -1.801 174.901 176.600 0.170 0.000 0.938 67 E CA -0.464 56.030 56.400 0.157 0.000 0.777 67 E CB 2.645 32.399 29.700 0.090 0.000 1.222 67 E HN -0.142 nan 8.360 nan 0.000 0.423 68 V N 3.384 123.399 119.914 0.168 0.000 2.444 68 V HA 0.577 4.694 4.120 -0.005 0.000 0.294 68 V C -0.382 175.752 176.094 0.067 0.000 1.022 68 V CA -0.335 62.030 62.300 0.109 0.000 0.850 68 V CB 1.394 33.403 31.823 0.310 0.000 0.992 68 V HN 0.735 nan 8.190 nan 0.000 0.426 69 S N 3.133 118.733 115.700 -0.167 0.000 2.661 69 S HA 1.041 5.508 4.470 -0.005 0.000 0.285 69 S C -0.222 173.940 174.600 -0.729 0.000 1.138 69 S CA -0.088 57.828 58.200 -0.472 0.000 0.855 69 S CB 2.546 65.528 63.200 -0.363 0.000 1.136 69 S HN 1.372 nan 8.310 nan 0.000 0.484 70 G N -0.404 107.591 108.800 -1.342 0.000 2.435 70 G HA2 0.526 4.482 3.960 -0.005 0.000 0.296 70 G HA3 0.526 4.482 3.960 -0.005 0.000 0.296 70 G C -2.522 171.926 174.900 -0.752 0.000 1.240 70 G CA -0.611 44.016 45.100 -0.789 0.000 0.872 70 G HN 0.683 nan 8.290 nan 0.000 0.480 71 Y N -0.116 120.145 120.300 -0.065 0.000 2.534 71 Y HA 0.639 5.187 4.550 -0.005 0.000 0.345 71 Y C 0.372 176.435 175.900 0.272 0.000 1.031 71 Y CA -0.146 58.014 58.100 0.101 0.000 1.022 71 Y CB 2.784 41.258 38.460 0.023 0.000 1.292 71 Y HN 0.817 nan 8.280 nan 0.000 0.459 72 T N -0.590 114.212 114.554 0.414 0.000 2.930 72 T HA 0.990 5.337 4.350 -0.005 0.000 0.290 72 T C -0.151 174.678 174.700 0.215 0.000 1.052 72 T CA -0.548 61.729 62.100 0.295 0.000 1.017 72 T CB 2.127 71.137 68.868 0.236 0.000 1.137 72 T HN 1.190 nan 8.240 nan 0.000 0.511 73 G N 0.650 109.539 108.800 0.149 0.000 2.325 73 G HA2 0.390 4.347 3.960 -0.005 0.000 0.297 73 G HA3 0.390 4.347 3.960 -0.005 0.000 0.297 73 G C -1.868 173.069 174.900 0.062 0.000 1.448 73 G CA -1.176 43.982 45.100 0.097 0.000 0.838 73 G HN 0.788 nan 8.290 nan 0.000 0.579 74 N N -1.059 117.664 118.700 0.038 0.000 2.520 74 N HA 0.553 5.290 4.740 -0.005 0.000 0.273 74 N C -0.410 175.086 175.510 -0.024 0.000 1.155 74 N CA -0.033 53.032 53.050 0.025 0.000 0.967 74 N CB 1.812 40.308 38.487 0.015 0.000 1.092 74 N HN 0.408 nan 8.380 nan 0.000 0.457 75 V N 1.288 121.184 119.914 -0.029 0.000 2.488 75 V HA 0.249 4.366 4.120 -0.005 0.000 0.293 75 V C -0.100 176.022 176.094 0.046 0.000 1.027 75 V CA -0.758 61.448 62.300 -0.158 0.000 0.862 75 V CB 1.278 32.756 31.823 -0.575 0.000 1.008 75 V HN 0.855 nan 8.190 nan 0.000 0.428 76 S N 3.585 119.342 115.700 0.095 0.000 3.641 76 S HA -0.197 4.269 4.470 -0.005 0.000 0.346 76 S C 1.424 176.124 174.600 0.165 0.000 1.074 76 S CA 1.581 59.916 58.200 0.224 0.000 1.026 76 S CB -1.256 62.228 63.200 0.473 0.000 0.908 76 S HN 2.331 nan 8.310 nan 0.000 0.479 77 G N -1.360 107.455 108.800 0.026 0.000 2.176 77 G HA2 -0.327 3.629 3.960 -0.005 0.000 0.253 77 G HA3 -0.327 3.629 3.960 -0.005 0.000 0.253 77 G C -0.229 174.488 174.900 -0.304 0.000 0.979 77 G CA 0.366 45.372 45.100 -0.156 0.000 0.641 77 G HN 0.707 nan 8.290 nan 0.000 0.530 78 Y N -0.087 120.270 120.300 0.095 0.000 2.341 78 Y HA 0.561 5.108 4.550 -0.005 0.000 0.337 78 Y C 0.659 176.617 175.900 0.097 0.000 1.014 78 Y CA -0.964 57.208 58.100 0.119 0.000 1.111 78 Y CB 2.076 40.658 38.460 0.204 0.000 1.194 78 Y HN 0.041 nan 8.280 nan 0.000 0.462 79 V N 5.789 125.837 119.914 0.224 0.000 2.427 79 V HA 0.343 4.460 4.120 -0.005 0.000 0.268 79 V C 0.044 176.269 176.094 0.219 0.000 1.046 79 V CA -0.307 62.095 62.300 0.169 0.000 0.970 79 V CB -0.101 31.798 31.823 0.126 0.000 1.001 79 V HN 0.619 nan 8.190 nan 0.000 0.476 80 V N 3.448 123.476 119.914 0.190 0.000 3.158 80 V HA 0.664 4.781 4.120 -0.005 0.000 0.311 80 V C -0.344 175.868 176.094 0.196 0.000 1.181 80 V CA -1.021 61.405 62.300 0.209 0.000 1.054 80 V CB 2.134 34.091 31.823 0.224 0.000 1.085 80 V HN 0.290 nan 8.190 nan 0.000 0.446 81 V N 2.312 122.359 119.914 0.221 0.000 2.389 81 V HA 0.368 4.485 4.120 -0.005 0.000 0.264 81 V C 1.333 177.552 176.094 0.208 0.000 1.049 81 V CA -0.044 62.410 62.300 0.258 0.000 0.932 81 V CB 0.209 32.190 31.823 0.264 0.000 1.011 81 V HN 0.900 nan 8.190 nan 0.000 0.475 82 R N 2.347 122.971 120.500 0.206 0.000 2.210 82 R HA 0.190 4.527 4.340 -0.005 0.000 0.203 82 R C 0.733 177.133 176.300 0.166 0.000 1.010 82 R CA 0.352 56.537 56.100 0.142 0.000 1.008 82 R CB 0.437 30.790 30.300 0.089 0.000 0.923 82 R HN 0.578 nan 8.270 nan 0.000 0.469 83 S N -0.104 115.720 115.700 0.206 0.000 2.556 83 S HA 0.572 5.038 4.470 -0.005 0.000 0.271 83 S C -2.027 172.647 174.600 0.123 0.000 1.135 83 S CA -0.731 57.564 58.200 0.159 0.000 0.858 83 S CB 1.302 64.598 63.200 0.159 0.000 1.114 83 S HN -0.063 nan 8.310 nan 0.000 0.468 84 L N 2.409 123.670 121.223 0.063 0.000 2.445 84 L HA 0.704 5.041 4.340 -0.005 0.000 0.262 84 L C -0.603 176.210 176.870 -0.095 0.000 0.974 84 L CA -0.122 54.687 54.840 -0.052 0.000 0.822 84 L CB 1.942 43.987 42.059 -0.024 0.000 1.339 84 L HN 0.806 nan 8.230 nan 0.000 0.409 85 T N 2.811 117.198 114.554 -0.279 0.000 2.921 85 T HA 0.629 4.976 4.350 -0.005 0.000 0.297 85 T C -1.036 173.490 174.700 -0.290 0.000 1.013 85 T CA -0.219 61.765 62.100 -0.193 0.000 0.990 85 T CB 0.870 69.638 68.868 -0.168 0.000 1.023 85 T HN 0.109 nan 8.240 nan 0.000 0.447 86 F N 2.653 122.725 119.950 0.203 0.000 2.426 86 F HA 0.525 5.049 4.527 -0.006 0.000 0.348 86 F C 0.497 176.454 175.800 0.261 0.000 1.124 86 F CA -0.911 57.243 58.000 0.257 0.000 1.008 86 F CB 1.502 40.673 39.000 0.285 0.000 1.139 86 F HN 0.197 nan 8.300 nan 0.000 0.452 87 K N 3.005 123.593 120.400 0.313 0.000 2.274 87 K HA 0.529 4.846 4.320 -0.005 0.000 0.262 87 K C -0.295 176.435 176.600 0.217 0.000 0.961 87 K CA -0.364 56.048 56.287 0.210 0.000 0.833 87 K CB 1.273 33.831 32.500 0.097 0.000 1.102 87 K HN 0.800 nan 8.250 nan 0.000 0.436 88 T N -0.278 114.386 114.554 0.184 0.000 2.870 88 T HA 0.195 4.541 4.350 -0.005 0.000 0.277 88 T C 1.074 175.742 174.700 -0.054 0.000 1.000 88 T CA -0.725 61.421 62.100 0.076 0.000 0.982 88 T CB 0.788 69.734 68.868 0.130 0.000 1.249 88 T HN 0.655 nan 8.240 nan 0.000 0.589 89 N N -0.067 118.489 118.700 -0.239 0.000 2.571 89 N HA -0.014 4.723 4.740 -0.005 0.000 0.189 89 N C 0.928 176.367 175.510 -0.118 0.000 1.154 89 N CA 0.417 53.335 53.050 -0.220 0.000 0.907 89 N CB -0.145 38.096 38.487 -0.409 0.000 0.977 89 N HN 0.670 nan 8.380 nan 0.000 0.449 90 K N -0.402 119.951 120.400 -0.078 0.000 2.387 90 K HA 0.152 4.469 4.320 -0.005 0.000 0.197 90 K C 0.348 176.914 176.600 -0.057 0.000 1.127 90 K CA 0.365 56.626 56.287 -0.044 0.000 0.950 90 K CB 0.711 33.204 32.500 -0.011 0.000 1.017 90 K HN 0.293 nan 8.250 nan 0.000 0.519 91 K N -0.343 120.015 120.400 -0.070 0.000 2.670 91 K HA 0.289 4.606 4.320 -0.005 0.000 0.289 91 K C -1.384 175.089 176.600 -0.212 0.000 1.045 91 K CA -0.841 55.339 56.287 -0.179 0.000 0.834 91 K CB 1.462 33.779 32.500 -0.306 0.000 1.531 91 K HN -0.294 nan 8.250 nan 0.000 0.376 92 T N 1.393 115.769 114.554 -0.296 0.000 2.797 92 T HA 0.485 4.831 4.350 -0.005 0.000 0.279 92 T C -1.579 172.917 174.700 -0.339 0.000 0.991 92 T CA -0.394 61.591 62.100 -0.193 0.000 0.979 92 T CB 0.181 68.980 68.868 -0.114 0.000 0.943 92 T HN 0.355 nan 8.240 nan 0.000 0.444 93 Y N 1.726 122.079 120.300 0.088 0.000 2.345 93 Y HA 0.635 5.182 4.550 -0.005 0.000 0.331 93 Y C 0.864 176.709 175.900 -0.092 0.000 0.959 93 Y CA -0.346 57.831 58.100 0.129 0.000 1.204 93 Y CB 1.509 40.175 38.460 0.343 0.000 1.135 93 Y HN 1.089 nan 8.280 nan 0.000 0.477 94 G N 3.307 111.792 108.800 -0.525 0.000 2.343 94 G HA2 -0.026 3.931 3.960 -0.005 0.000 0.562 94 G HA3 -0.026 3.931 3.960 -0.005 0.000 0.562 94 G C -3.127 171.463 174.900 -0.516 0.000 1.269 94 G CA -1.437 42.998 45.100 -1.108 0.000 1.011 94 G HN 0.427 nan 8.290 nan 0.000 0.498 95 P HA 0.447 nan 4.420 nan 0.000 0.271 95 P C -1.438 175.521 177.300 -0.568 0.000 1.216 95 P CA 0.227 63.087 63.100 -0.400 0.000 0.776 95 P CB 0.365 31.957 31.700 -0.180 0.000 0.881 96 Y N 1.134 121.301 120.300 -0.223 0.000 2.341 96 Y HA 0.570 5.117 4.550 -0.006 0.000 0.338 96 Y C 1.316 177.007 175.900 -0.349 0.000 0.965 96 Y CA 0.566 58.316 58.100 -0.584 0.000 1.108 96 Y CB 1.739 39.852 38.460 -0.577 0.000 1.180 96 Y HN 0.914 nan 8.280 nan 0.000 0.458 97 G N 0.747 109.484 108.800 -0.104 0.000 2.408 97 G HA2 -0.037 3.920 3.960 -0.005 0.000 0.204 97 G HA3 -0.037 3.920 3.960 -0.005 0.000 0.204 97 G C -1.890 173.087 174.900 0.129 0.000 1.186 97 G CA -0.704 44.522 45.100 0.210 0.000 1.139 97 G HN 0.531 nan 8.290 nan 0.000 0.563 98 V N 1.712 121.669 119.914 0.072 0.000 2.376 98 V HA 0.534 4.651 4.120 -0.005 0.000 0.287 98 V C 0.835 176.845 176.094 -0.139 0.000 1.015 98 V CA 0.323 62.612 62.300 -0.019 0.000 0.834 98 V CB 1.284 33.093 31.823 -0.022 0.000 1.001 98 V HN 1.420 nan 8.190 nan 0.000 0.428 99 T N 0.921 115.333 114.554 -0.237 0.000 4.313 99 T HA 0.348 4.695 4.350 -0.005 0.000 0.272 99 T C 0.223 174.330 174.700 -0.988 0.000 1.298 99 T CA -0.059 61.690 62.100 -0.584 0.000 1.124 99 T CB -0.471 68.217 68.868 -0.300 0.000 1.352 99 T HN 0.762 nan 8.240 nan 0.000 1.013 100 S N -0.205 114.934 115.700 -0.934 0.000 2.537 100 S HA 0.884 5.351 4.470 -0.005 0.000 0.270 100 S C 0.124 174.553 174.600 -0.284 0.000 1.142 100 S CA -0.138 57.699 58.200 -0.605 0.000 0.870 100 S CB 1.810 64.851 63.200 -0.265 0.000 1.112 100 S HN 1.509 nan 8.310 nan 0.000 0.466 101 G N 1.301 110.089 108.800 -0.020 0.000 2.317 101 G HA2 0.113 4.070 3.960 -0.005 0.000 0.196 101 G HA3 0.113 4.070 3.960 -0.005 0.000 0.196 101 G C -0.686 174.418 174.900 0.339 0.000 1.255 101 G CA -0.235 44.971 45.100 0.176 0.000 1.243 101 G HN 1.338 nan 8.290 nan 0.000 0.535 102 T N 4.567 119.308 114.554 0.311 0.000 2.733 102 T HA 0.640 4.986 4.350 -0.005 0.000 0.294 102 T C -2.120 172.633 174.700 0.088 0.000 0.956 102 T CA -0.438 61.780 62.100 0.196 0.000 0.987 102 T CB 1.995 70.944 68.868 0.136 0.000 0.920 102 T HN 0.565 nan 8.240 nan 0.000 0.470 103 P HA 0.548 nan 4.420 nan 0.000 0.278 103 P C -1.066 176.096 177.300 -0.230 0.000 1.266 103 P CA -0.583 62.109 63.100 -0.680 0.000 0.807 103 P CB 0.729 31.953 31.700 -0.793 0.000 1.094 104 F N -1.455 118.321 119.950 -0.289 0.000 2.654 104 F HA 0.647 5.171 4.527 -0.005 0.000 0.308 104 F C -1.693 174.035 175.800 -0.120 0.000 1.108 104 F CA -1.160 56.754 58.000 -0.143 0.000 0.957 104 F CB 1.153 40.105 39.000 -0.079 0.000 1.309 104 F HN 0.496 nan 8.300 nan 0.000 0.446 105 N N 1.773 120.520 118.700 0.078 0.000 2.308 105 N HA 0.612 5.348 4.740 -0.005 0.000 0.283 105 N C -2.442 173.153 175.510 0.142 0.000 1.105 105 N CA -1.074 51.991 53.050 0.025 0.000 0.840 105 N CB 2.678 41.114 38.487 -0.085 0.000 1.633 105 N HN 0.964 nan 8.380 nan 0.000 0.476 106 L N 1.575 122.895 121.223 0.163 0.000 2.408 106 L HA 0.630 4.967 4.340 -0.005 0.000 0.257 106 L C -2.912 174.028 176.870 0.116 0.000 1.053 106 L CA -1.484 53.440 54.840 0.139 0.000 0.922 106 L CB 1.152 43.314 42.059 0.172 0.000 1.261 106 L HN 0.528 nan 8.230 nan 0.000 0.458 107 P HA 0.388 nan 4.420 nan 0.000 0.284 107 P C -0.891 176.461 177.300 0.087 0.000 1.253 107 P CA -0.024 63.123 63.100 0.080 0.000 0.800 107 P CB 1.172 32.903 31.700 0.052 0.000 0.961 108 I N 2.352 122.987 120.570 0.109 0.000 2.355 108 I HA 0.236 4.403 4.170 -0.005 0.000 0.288 108 I C 1.360 177.539 176.117 0.103 0.000 0.999 108 I CA -0.171 61.194 61.300 0.108 0.000 1.163 108 I CB 1.733 39.816 38.000 0.140 0.000 1.316 108 I HN 0.416 nan 8.210 nan 0.000 0.454 109 E N 3.830 124.075 120.200 0.075 0.000 2.190 109 E HA 0.001 4.348 4.350 -0.005 0.000 0.191 109 E C 0.068 176.708 176.600 0.067 0.000 0.978 109 E CA 0.506 56.947 56.400 0.068 0.000 0.839 109 E CB 0.471 30.198 29.700 0.046 0.000 0.787 109 E HN 0.585 nan 8.360 nan 0.000 0.473 110 N N -0.995 117.738 118.700 0.055 0.000 2.455 110 N HA 0.408 5.145 4.740 -0.005 0.000 0.285 110 N C -0.945 174.583 175.510 0.030 0.000 1.080 110 N CA 0.547 53.620 53.050 0.037 0.000 0.932 110 N CB 1.921 40.421 38.487 0.022 0.000 1.610 110 N HN 0.203 nan 8.380 nan 0.000 0.493 111 G N 0.746 109.553 108.800 0.012 0.000 2.353 111 G HA2 0.133 4.089 3.960 -0.005 0.000 0.615 111 G HA3 0.133 4.089 3.960 -0.005 0.000 0.615 111 G C -2.085 172.830 174.900 0.024 0.000 1.280 111 G CA -0.707 44.399 45.100 0.010 0.000 1.000 111 G HN 0.569 nan 8.290 nan 0.000 0.516 112 L N -0.574 120.677 121.223 0.046 0.000 2.393 112 L HA 0.648 4.985 4.340 -0.005 0.000 0.260 112 L C 0.052 176.996 176.870 0.124 0.000 1.002 112 L CA -1.029 53.867 54.840 0.094 0.000 0.818 112 L CB 2.340 44.444 42.059 0.074 0.000 1.369 112 L HN 0.581 nan 8.230 nan 0.000 0.412 113 I N 2.059 122.733 120.570 0.173 0.000 2.416 113 I HA 0.113 4.280 4.170 -0.005 0.000 0.288 113 I C 0.736 176.956 176.117 0.171 0.000 1.051 113 I CA -0.094 61.292 61.300 0.144 0.000 1.375 113 I CB 1.293 39.394 38.000 0.168 0.000 1.407 113 I HN 0.456 nan 8.210 nan 0.000 0.516 114 V N 2.354 122.353 119.914 0.141 0.000 3.276 114 V HA 0.709 4.826 4.120 -0.005 0.000 0.319 114 V C 0.217 176.387 176.094 0.126 0.000 1.476 114 V CA 0.017 62.418 62.300 0.167 0.000 1.097 114 V CB 0.011 31.888 31.823 0.090 0.000 0.988 114 V HN 0.852 nan 8.190 nan 0.000 0.473 115 G N -0.255 108.631 108.800 0.143 0.000 2.411 115 G HA2 0.580 4.536 3.960 -0.005 0.000 0.295 115 G HA3 0.580 4.536 3.960 -0.005 0.000 0.295 115 G C -1.894 173.156 174.900 0.250 0.000 1.542 115 G CA -0.572 44.623 45.100 0.158 0.000 0.814 115 G HN 0.097 nan 8.290 nan 0.000 0.557 116 F N 0.429 120.788 119.950 0.681 0.000 2.577 116 F HA 0.804 5.329 4.527 -0.003 0.000 0.318 116 F C 0.396 176.569 175.800 0.622 0.000 1.065 116 F CA -0.638 57.798 58.000 0.727 0.000 0.929 116 F CB 3.059 42.607 39.000 0.913 0.000 1.237 116 F HN 0.694 nan 8.300 nan 0.000 0.468 117 K N 0.767 121.460 120.400 0.489 0.000 2.556 117 K HA 0.951 5.267 4.320 -0.005 0.000 0.274 117 K C -0.924 175.309 176.600 -0.611 0.000 0.966 117 K CA -0.975 55.170 56.287 -0.236 0.000 0.865 117 K CB 2.543 35.051 32.500 0.013 0.000 1.444 117 K HN 0.873 nan 8.250 nan 0.000 0.433 118 G N -0.014 107.985 108.800 -1.335 0.000 2.452 118 G HA2 0.358 4.314 3.960 -0.005 0.000 0.224 118 G HA3 0.358 4.314 3.960 -0.005 0.000 0.224 118 G C -1.683 172.737 174.900 -0.801 0.000 1.208 118 G CA -0.154 44.519 45.100 -0.711 0.000 0.946 118 G HN 0.718 nan 8.290 nan 0.000 0.481 119 S N -0.906 114.390 115.700 -0.674 0.000 2.543 119 S HA 0.722 5.189 4.470 -0.005 0.000 0.271 119 S C -1.506 172.966 174.600 -0.214 0.000 1.148 119 S CA -0.619 57.316 58.200 -0.442 0.000 0.914 119 S CB 1.039 63.763 63.200 -0.793 0.000 1.096 119 S HN 0.738 nan 8.310 nan 0.000 0.471 120 I N 3.992 124.504 120.570 -0.097 0.000 2.499 120 I HA 0.522 4.689 4.170 -0.005 0.000 0.288 120 I C 0.840 176.669 176.117 -0.479 0.000 1.048 120 I CA -0.666 60.519 61.300 -0.193 0.000 1.062 120 I CB 1.939 39.853 38.000 -0.143 0.000 1.238 120 I HN 0.786 nan 8.210 nan 0.000 0.426 121 G N 3.521 112.007 108.800 -0.522 0.000 3.157 121 G HA2 0.072 4.029 3.960 -0.005 0.000 0.206 121 G HA3 0.072 4.029 3.960 -0.005 0.000 0.206 121 G C 0.422 174.897 174.900 -0.710 0.000 1.903 121 G CA 0.370 44.949 45.100 -0.868 0.000 0.771 121 G HN 0.415 nan 8.290 nan 0.000 0.750 122 Y N -0.473 119.431 120.300 -0.661 0.000 2.314 122 Y HA 0.203 4.750 4.550 -0.005 0.000 0.293 122 Y C 0.857 176.170 175.900 -0.979 0.000 1.129 122 Y CA -0.329 57.233 58.100 -0.896 0.000 1.201 122 Y CB 0.107 37.664 38.460 -1.505 0.000 0.999 122 Y HN 0.171 nan 8.280 nan 0.000 0.541 123 W N -1.756 119.596 121.300 0.087 0.000 3.040 123 W HA 0.362 5.019 4.660 -0.006 0.000 0.344 123 W C -1.041 175.445 176.519 -0.054 0.000 1.201 123 W CA -1.734 55.638 57.345 0.044 0.000 1.119 123 W CB 0.669 30.217 29.460 0.148 0.000 1.478 123 W HN -0.468 nan 8.180 nan 0.000 0.586 124 L N 2.850 124.200 121.223 0.211 0.000 2.485 124 L HA 0.105 4.441 4.340 -0.005 0.000 0.279 124 L C 1.027 177.975 176.870 0.129 0.000 1.124 124 L CA 0.874 55.766 54.840 0.087 0.000 0.888 124 L CB -0.192 41.892 42.059 0.042 0.000 1.217 124 L HN 0.236 nan 8.230 nan 0.000 0.464 125 D N 4.349 124.767 120.400 0.030 0.000 2.097 125 D HA -0.084 4.553 4.640 -0.005 0.000 0.197 125 D C -0.312 176.112 176.300 0.206 0.000 0.984 125 D CA 1.897 55.955 54.000 0.096 0.000 0.826 125 D CB 0.057 40.856 40.800 -0.002 0.000 0.973 125 D HN 0.624 nan 8.370 nan 0.000 0.460 126 Y N -1.573 118.808 120.300 0.135 0.000 2.741 126 Y HA 0.473 5.020 4.550 -0.006 0.000 0.339 126 Y C -1.464 174.552 175.900 0.193 0.000 1.226 126 Y CA -2.088 56.082 58.100 0.115 0.000 1.072 126 Y CB 0.523 38.984 38.460 0.001 0.000 1.331 126 Y HN -0.131 nan 8.280 nan 0.000 0.453 127 F N -0.935 119.107 119.950 0.153 0.000 2.693 127 F HA 0.916 5.440 4.527 -0.005 0.000 0.309 127 F C -1.567 174.269 175.800 0.059 0.000 1.129 127 F CA -1.142 56.904 58.000 0.077 0.000 0.948 127 F CB 1.767 40.797 39.000 0.050 0.000 1.315 127 F HN 0.597 nan 8.300 nan 0.000 0.447 128 S N 2.035 117.700 115.700 -0.058 0.000 2.595 128 S HA 0.805 5.272 4.470 -0.005 0.000 0.281 128 S C -1.133 173.472 174.600 0.007 0.000 1.117 128 S CA -0.914 57.150 58.200 -0.227 0.000 0.873 128 S CB 1.984 65.066 63.200 -0.197 0.000 1.108 128 S HN 0.692 nan 8.310 nan 0.000 0.477 129 M N 2.071 121.611 119.600 -0.099 0.000 2.395 129 M HA 0.460 4.937 4.480 -0.005 0.000 0.307 129 M C -1.713 174.538 176.300 -0.083 0.000 1.091 129 M CA -0.529 54.739 55.300 -0.054 0.000 0.919 129 M CB 1.526 34.098 32.600 -0.047 0.000 1.662 129 M HN 0.587 nan 8.290 nan 0.000 0.440 130 Y N 3.099 123.336 120.300 -0.105 0.000 2.319 130 Y HA 0.504 5.049 4.550 -0.007 0.000 0.328 130 Y C -0.219 175.647 175.900 -0.056 0.000 1.133 130 Y CA -0.061 57.996 58.100 -0.072 0.000 1.265 130 Y CB 0.591 39.010 38.460 -0.069 0.000 1.218 130 Y HN 0.472 nan 8.280 nan 0.000 0.508 131 L N 2.591 123.859 121.223 0.075 0.000 2.362 131 L HA 0.741 5.077 4.340 -0.005 0.000 0.271 131 L C -0.190 176.711 176.870 0.052 0.000 1.002 131 L CA -0.686 54.188 54.840 0.057 0.000 0.818 131 L CB 2.150 44.224 42.059 0.024 0.000 1.298 131 L HN 0.623 nan 8.230 nan 0.000 0.420 132 S N 1.357 117.086 115.700 0.049 0.000 2.615 132 S HA 0.696 5.163 4.470 -0.005 0.000 0.269 132 S C -1.113 173.499 174.600 0.021 0.000 1.161 132 S CA -0.583 57.635 58.200 0.031 0.000 0.817 132 S CB 1.400 64.618 63.200 0.031 0.000 1.131 132 S HN 0.480 nan 8.310 nan 0.000 0.467 133 L N 0.000 121.228 121.223 0.009 0.000 2.949 133 L HA 0.000 4.337 4.340 -0.005 0.000 0.249 133 L CA 0.000 54.839 54.840 -0.002 0.000 0.813 133 L CB 0.000 42.056 42.059 -0.005 0.000 0.961 133 L HN 0.000 nan 8.230 nan 0.000 0.502