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 1tp8_1_E DATA FIRST_RESID 1 DATA SEQUENCE GKAFDDGAFT GIREINLSYN KETAIGDFQV VYDLNGSPYV GQNHSSFISG DATA SEQUENCE FTPVKISLDF PSEYITEVSG YTGNVSGYVV VRSLTFKTNK KTYGPYGVTS DATA SEQUENCE GTPFNLPIEN GLIVGFKGSI GYWMDYFSMY 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 0.000 174.944 174.900 0.074 0.000 0.946 1 G CA 0.000 45.075 45.100 -0.041 0.000 0.502 2 K N 0.665 121.108 120.400 0.071 0.000 2.253 2 K HA 0.709 5.029 4.320 0.000 0.000 0.277 2 K C 0.404 177.077 176.600 0.122 0.000 1.053 2 K CA 0.172 56.556 56.287 0.162 0.000 0.892 2 K CB 0.794 33.458 32.500 0.272 0.000 1.102 2 K HN 0.887 nan 8.250 nan 0.000 0.469 3 A N 4.573 127.459 122.820 0.110 0.000 2.425 3 A HA 0.471 4.791 4.320 0.000 0.000 0.249 3 A C -0.533 177.146 177.584 0.160 0.000 1.084 3 A CA -0.204 51.874 52.037 0.070 0.000 0.781 3 A CB -0.386 18.660 19.000 0.076 0.000 1.019 3 A HN 0.744 nan 8.150 nan 0.000 0.490 4 F N -0.178 119.753 119.950 -0.031 0.000 2.629 4 F HA 0.822 5.349 4.527 0.000 0.000 0.316 4 F C -0.990 174.833 175.800 0.039 0.000 1.081 4 F CA -1.339 56.642 58.000 -0.031 0.000 0.954 4 F CB 1.970 40.774 39.000 -0.327 0.000 1.337 4 F HN 0.385 nan 8.300 nan 0.000 0.474 5 D N 1.181 121.705 120.400 0.208 0.000 2.452 5 D HA 0.206 4.846 4.640 0.000 0.000 0.226 5 D C -0.532 175.987 176.300 0.364 0.000 1.366 5 D CA -0.230 53.886 54.000 0.195 0.000 0.986 5 D CB 1.224 42.109 40.800 0.142 0.000 1.420 5 D HN 0.583 nan 8.370 nan 0.000 0.583 6 D N 2.026 122.721 120.400 0.492 0.000 2.183 6 D HA 0.219 4.859 4.640 0.000 0.000 0.203 6 D C 1.340 177.740 176.300 0.167 0.000 0.969 6 D CA 1.641 55.917 54.000 0.460 0.000 0.842 6 D CB 0.099 41.298 40.800 0.664 0.000 0.957 6 D HN 0.748 nan 8.370 nan 0.000 0.484 7 G N -0.141 108.574 108.800 -0.142 0.000 2.582 7 G HA2 0.182 4.142 3.960 0.000 0.000 0.222 7 G HA3 0.182 4.142 3.960 0.000 0.000 0.222 7 G C -0.830 173.412 174.900 -1.096 0.000 1.311 7 G CA -0.315 44.419 45.100 -0.610 0.000 0.915 7 G HN 0.504 nan 8.290 nan 0.000 0.528 8 A N -0.720 121.462 122.820 -1.063 0.000 2.330 8 A HA 0.938 5.258 4.320 0.000 0.000 0.327 8 A C -0.486 176.506 177.584 -0.987 0.000 1.155 8 A CA -0.280 51.251 52.037 -0.844 0.000 0.803 8 A CB 0.889 19.587 19.000 -0.505 0.000 1.208 8 A HN 1.155 nan 8.150 nan 0.000 0.477 9 F N -0.103 119.624 119.950 -0.373 0.000 2.840 9 F HA 0.560 5.087 4.527 0.000 0.000 0.382 9 F C 1.815 177.548 175.800 -0.112 0.000 1.304 9 F CA 0.411 58.245 58.000 -0.276 0.000 1.120 9 F CB 1.211 40.019 39.000 -0.320 0.000 1.607 9 F HN 0.502 nan 8.300 nan 0.000 0.482 10 T N -1.970 112.692 114.554 0.180 0.000 3.129 10 T HA 0.645 4.995 4.350 0.000 0.000 0.267 10 T C 0.076 174.906 174.700 0.218 0.000 1.018 10 T CA 0.197 62.381 62.100 0.139 0.000 0.903 10 T CB -0.452 68.481 68.868 0.109 0.000 1.067 10 T HN 1.056 nan 8.240 nan 0.000 0.549 11 G N 0.651 109.606 108.800 0.258 0.000 2.341 11 G HA2 0.418 4.378 3.960 0.000 0.000 0.293 11 G HA3 0.418 4.378 3.960 0.000 0.000 0.293 11 G C -2.195 172.861 174.900 0.261 0.000 1.298 11 G CA -0.987 44.303 45.100 0.317 0.000 0.868 11 G HN 0.365 nan 8.290 nan 0.000 0.540 12 I N 0.062 120.781 120.570 0.248 0.000 2.533 12 I HA 0.476 4.646 4.170 0.000 0.000 0.290 12 I C 0.843 176.981 176.117 0.035 0.000 1.056 12 I CA -0.816 60.559 61.300 0.125 0.000 1.057 12 I CB 2.579 40.694 38.000 0.191 0.000 1.240 12 I HN 0.657 nan 8.210 nan 0.000 0.423 13 R N 2.275 122.694 120.500 -0.136 0.000 2.164 13 R HA 0.271 4.611 4.340 0.000 0.000 0.198 13 R C 0.095 176.322 176.300 -0.123 0.000 1.028 13 R CA 0.226 56.247 56.100 -0.132 0.000 1.083 13 R CB 0.817 30.971 30.300 -0.244 0.000 1.026 13 R HN 0.588 nan 8.270 nan 0.000 0.514 14 E N 0.558 120.632 120.200 -0.210 0.000 2.335 14 E HA 0.315 4.666 4.350 0.000 0.000 0.280 14 E C -1.501 174.885 176.600 -0.357 0.000 0.918 14 E CA -0.450 55.797 56.400 -0.255 0.000 0.765 14 E CB 1.798 31.363 29.700 -0.225 0.000 1.218 14 E HN -0.024 nan 8.360 nan 0.000 0.425 15 I N 3.288 123.609 120.570 -0.414 0.000 2.433 15 I HA 0.364 4.534 4.170 0.000 0.000 0.292 15 I C -0.531 175.293 176.117 -0.489 0.000 1.001 15 I CA -0.925 60.052 61.300 -0.539 0.000 1.119 15 I CB 1.678 39.272 38.000 -0.676 0.000 1.289 15 I HN 0.326 nan 8.210 nan 0.000 0.438 16 N N 7.643 126.038 118.700 -0.510 0.000 2.564 16 N HA 0.495 5.235 4.740 0.000 0.000 0.248 16 N C -1.211 174.079 175.510 -0.368 0.000 0.986 16 N CA -0.439 52.377 53.050 -0.390 0.000 0.921 16 N CB 2.027 40.314 38.487 -0.334 0.000 1.136 16 N HN 0.364 nan 8.380 nan 0.000 0.509 17 L N -0.388 120.678 121.223 -0.262 0.000 2.309 17 L HA 0.830 5.170 4.340 0.000 0.000 0.261 17 L C 0.210 177.035 176.870 -0.075 0.000 1.021 17 L CA -0.983 53.783 54.840 -0.123 0.000 0.823 17 L CB 1.481 43.559 42.059 0.031 0.000 1.366 17 L HN 0.291 nan 8.230 nan 0.000 0.423 18 S N -0.419 115.256 115.700 -0.042 0.000 2.568 18 S HA 0.920 5.390 4.470 0.000 0.000 0.293 18 S C -0.957 173.709 174.600 0.110 0.000 1.089 18 S CA -0.462 57.743 58.200 0.009 0.000 0.945 18 S CB 1.577 64.750 63.200 -0.044 0.000 1.077 18 S HN 1.133 nan 8.310 nan 0.000 0.485 19 Y N -0.561 119.813 120.300 0.123 0.000 2.818 19 Y HA 0.749 5.300 4.550 0.000 0.000 0.322 19 Y C -1.247 174.915 175.900 0.436 0.000 1.323 19 Y CA -1.234 57.016 58.100 0.250 0.000 1.090 19 Y CB 0.954 39.530 38.460 0.192 0.000 1.328 19 Y HN 0.733 nan 8.280 nan 0.000 0.482 20 N N 1.049 120.013 118.700 0.441 0.000 2.371 20 N HA 0.153 4.893 4.740 0.000 0.000 0.291 20 N C -0.187 175.488 175.510 0.275 0.000 1.053 20 N CA -0.555 52.629 53.050 0.223 0.000 0.870 20 N CB 2.550 41.167 38.487 0.216 0.000 1.503 20 N HN 0.943 nan 8.380 nan 0.000 0.485 21 K N 2.212 122.735 120.400 0.204 0.000 2.280 21 K HA -0.062 4.258 4.320 0.000 0.000 0.202 21 K C 0.466 177.125 176.600 0.099 0.000 1.047 21 K CA 1.536 57.937 56.287 0.190 0.000 0.942 21 K CB 0.361 32.951 32.500 0.151 0.000 0.739 21 K HN 0.589 nan 8.250 nan 0.000 0.457 22 E N -0.830 119.409 120.200 0.066 0.000 2.307 22 E HA -0.036 4.314 4.350 0.000 0.000 0.195 22 E C 1.497 178.093 176.600 -0.007 0.000 0.975 22 E CA 1.077 57.491 56.400 0.024 0.000 0.878 22 E CB 0.618 30.328 29.700 0.016 0.000 0.845 22 E HN 0.455 nan 8.360 nan 0.000 0.488 23 T N -1.204 113.353 114.554 0.005 0.000 3.507 23 T HA 0.636 4.986 4.350 0.000 0.000 0.197 23 T C 0.711 175.319 174.700 -0.154 0.000 0.847 23 T CA 0.179 62.195 62.100 -0.141 0.000 1.531 23 T CB 0.215 68.984 68.868 -0.166 0.000 1.834 23 T HN 0.102 nan 8.240 nan 0.000 0.433 24 A N -0.227 122.572 122.820 -0.035 0.000 2.588 24 A HA 0.628 4.949 4.320 0.000 0.000 0.309 24 A C -1.407 176.341 177.584 0.273 0.000 1.173 24 A CA -0.903 51.165 52.037 0.053 0.000 0.631 24 A CB 0.130 19.057 19.000 -0.121 0.000 1.364 24 A HN 0.479 nan 8.150 nan 0.000 0.526 25 I N 1.401 122.086 120.570 0.191 0.000 2.529 25 I HA 0.365 4.535 4.170 0.000 0.000 0.284 25 I C 1.246 177.346 176.117 -0.028 0.000 1.082 25 I CA 1.036 62.408 61.300 0.120 0.000 1.406 25 I CB 0.326 38.343 38.000 0.028 0.000 1.405 25 I HN 0.875 nan 8.210 nan 0.000 0.548 26 G N 5.968 114.512 108.800 -0.428 0.000 2.754 26 G HA2 0.105 4.065 3.960 0.000 0.000 0.210 26 G HA3 0.105 4.065 3.960 0.000 0.000 0.210 26 G C 0.049 174.636 174.900 -0.521 0.000 2.092 26 G CA -0.168 44.342 45.100 -0.982 0.000 0.766 26 G HN 0.593 nan 8.290 nan 0.000 0.745 27 D N -0.171 119.946 120.400 -0.471 0.000 2.344 27 D HA 0.444 5.084 4.640 0.000 0.000 0.244 27 D C -1.453 174.822 176.300 -0.043 0.000 1.134 27 D CA 0.369 54.243 54.000 -0.209 0.000 0.930 27 D CB 2.251 42.944 40.800 -0.179 0.000 1.175 27 D HN 0.045 nan 8.370 nan 0.000 0.437 28 F N 0.559 120.379 119.950 -0.217 0.000 2.588 28 F HA 0.211 4.738 4.527 0.000 0.000 0.314 28 F C -1.387 174.290 175.800 -0.205 0.000 1.134 28 F CA -0.469 57.407 58.000 -0.207 0.000 0.961 28 F CB 1.790 40.676 39.000 -0.189 0.000 1.239 28 F HN 0.075 nan 8.300 nan 0.000 0.448 29 Q N 5.159 124.490 119.800 -0.782 0.000 2.327 29 Q HA 0.575 4.915 4.340 0.000 0.000 0.265 29 Q C -2.187 173.387 176.000 -0.710 0.000 0.993 29 Q CA -0.561 54.873 55.803 -0.615 0.000 0.885 29 Q CB 2.668 31.154 28.738 -0.421 0.000 1.379 29 Q HN 0.780 nan 8.270 nan 0.000 0.408 30 V N 2.941 122.493 119.914 -0.604 0.000 2.789 30 V HA 0.656 4.776 4.120 0.000 0.000 0.311 30 V C -1.424 174.250 176.094 -0.700 0.000 1.073 30 V CA -0.430 61.450 62.300 -0.700 0.000 0.921 30 V CB 2.180 33.535 31.823 -0.780 0.000 1.009 30 V HN 0.521 nan 8.190 nan 0.000 0.426 31 V N 7.985 127.561 119.914 -0.563 0.000 2.334 31 V HA 0.433 4.553 4.120 0.000 0.000 0.267 31 V C -0.395 175.440 176.094 -0.431 0.000 1.040 31 V CA -0.331 61.724 62.300 -0.407 0.000 0.866 31 V CB 0.440 32.099 31.823 -0.275 0.000 1.019 31 V HN 0.861 nan 8.190 nan 0.000 0.468 32 Y N 2.215 122.368 120.300 -0.245 0.000 2.289 32 Y HA 0.381 4.932 4.550 0.000 0.000 0.332 32 Y C 0.561 176.322 175.900 -0.232 0.000 1.324 32 Y CA -0.705 57.219 58.100 -0.293 0.000 1.478 32 Y CB 0.629 38.633 38.460 -0.760 0.000 1.378 32 Y HN 0.627 nan 8.280 nan 0.000 0.558 33 D N 0.709 121.092 120.400 -0.028 0.000 2.256 33 D HA 0.362 5.002 4.640 0.000 0.000 0.240 33 D C -1.695 174.645 176.300 0.066 0.000 1.062 33 D CA -0.457 53.450 54.000 -0.154 0.000 0.832 33 D CB 0.839 41.346 40.800 -0.488 0.000 1.135 33 D HN 0.323 nan 8.370 nan 0.000 0.484 34 L N 4.789 126.069 121.223 0.096 0.000 2.408 34 L HA 0.455 4.795 4.340 0.000 0.000 0.257 34 L C -0.751 176.177 176.870 0.096 0.000 1.053 34 L CA -0.360 54.564 54.840 0.140 0.000 0.922 34 L CB -0.100 42.064 42.059 0.174 0.000 1.261 34 L HN 0.538 nan 8.230 nan 0.000 0.458 35 N N 4.059 122.813 118.700 0.090 0.000 2.738 35 N HA -0.200 4.540 4.740 0.000 0.000 0.249 35 N C 0.955 176.520 175.510 0.092 0.000 1.047 35 N CA 1.184 54.284 53.050 0.083 0.000 0.707 35 N CB -1.107 37.413 38.487 0.055 0.000 0.937 35 N HN 1.135 nan 8.380 nan 0.000 0.545 36 G N -2.185 106.686 108.800 0.117 0.000 2.175 36 G HA2 -0.274 3.686 3.960 0.000 0.000 0.244 36 G HA3 -0.274 3.686 3.960 0.000 0.000 0.244 36 G C -0.060 174.883 174.900 0.072 0.000 0.982 36 G CA 0.480 45.654 45.100 0.123 0.000 0.641 36 G HN 0.593 nan 8.290 nan 0.000 0.527 37 S N 1.494 117.223 115.700 0.047 0.000 2.521 37 S HA 0.678 5.148 4.470 0.000 0.000 0.295 37 S C -2.690 171.918 174.600 0.014 0.000 1.098 37 S CA -1.041 57.178 58.200 0.031 0.000 0.999 37 S CB 2.799 66.034 63.200 0.058 0.000 1.034 37 S HN 0.112 nan 8.310 nan 0.000 0.483 38 P HA 0.081 nan 4.420 nan 0.000 0.265 38 P C -1.390 175.927 177.300 0.028 0.000 1.187 38 P CA 0.247 63.317 63.100 -0.050 0.000 0.766 38 P CB 0.094 31.748 31.700 -0.077 0.000 0.820 39 Y N 2.814 123.049 120.300 -0.109 0.000 2.329 39 Y HA 0.344 4.894 4.550 0.000 0.000 0.328 39 Y C -0.781 175.043 175.900 -0.127 0.000 0.992 39 Y CA -0.940 57.107 58.100 -0.087 0.000 1.151 39 Y CB 1.330 39.747 38.460 -0.071 0.000 1.150 39 Y HN 0.003 nan 8.280 nan 0.000 0.450 40 V N 6.851 126.478 119.914 -0.479 0.000 2.387 40 V HA 0.294 4.414 4.120 0.000 0.000 0.260 40 V C 0.927 176.890 176.094 -0.219 0.000 1.054 40 V CA 0.216 62.330 62.300 -0.311 0.000 0.967 40 V CB 0.283 31.931 31.823 -0.290 0.000 1.036 40 V HN 0.960 nan 8.190 nan 0.000 0.481 41 G N 3.931 112.708 108.800 -0.038 0.000 2.594 41 G HA2 0.180 4.141 3.960 0.000 0.000 0.243 41 G HA3 0.180 4.141 3.960 0.000 0.000 0.243 41 G C -0.080 174.785 174.900 -0.058 0.000 1.229 41 G CA -0.289 44.881 45.100 0.117 0.000 0.843 41 G HN 0.637 nan 8.290 nan 0.000 0.578 42 Q N -0.457 119.329 119.800 -0.023 0.000 2.395 42 Q HA -0.051 4.289 4.340 0.000 0.000 0.271 42 Q C 0.280 175.945 176.000 -0.558 0.000 1.026 42 Q CA 0.127 55.807 55.803 -0.205 0.000 0.900 42 Q CB 0.384 29.078 28.738 -0.073 0.000 1.266 42 Q HN 0.692 nan 8.270 nan 0.000 0.430 43 N N 2.201 120.619 118.700 -0.470 0.000 2.419 43 N HA 0.059 4.799 4.740 0.000 0.000 0.264 43 N C -1.164 174.022 175.510 -0.539 0.000 1.031 43 N CA -0.448 52.307 53.050 -0.491 0.000 0.951 43 N CB 0.532 38.854 38.487 -0.275 0.000 1.101 43 N HN 0.491 nan 8.380 nan 0.000 0.488 44 H N 2.070 121.008 119.070 -0.220 0.000 2.724 44 H HA 0.157 4.713 4.556 0.000 0.000 0.278 44 H C -0.059 175.167 175.328 -0.170 0.000 1.159 44 H CA -0.467 55.437 56.048 -0.241 0.000 1.254 44 H CB 0.599 30.035 29.762 -0.544 0.000 1.412 44 H HN 0.513 nan 8.280 nan 0.000 0.488 45 S N 1.823 117.510 115.700 -0.021 0.000 2.654 45 S HA 0.343 4.814 4.470 0.000 0.000 0.283 45 S C 0.636 175.217 174.600 -0.032 0.000 1.180 45 S CA -0.961 57.216 58.200 -0.039 0.000 1.021 45 S CB 2.248 65.436 63.200 -0.020 0.000 1.018 45 S HN 0.507 nan 8.310 nan 0.000 0.532 46 S N 0.189 115.838 115.700 -0.085 0.000 2.617 46 S HA 0.362 4.832 4.470 0.000 0.000 0.269 46 S C 0.364 175.000 174.600 0.060 0.000 1.292 46 S CA -0.688 57.432 58.200 -0.133 0.000 1.010 46 S CB -0.270 62.822 63.200 -0.179 0.000 0.944 46 S HN 0.531 nan 8.310 nan 0.000 0.536 47 F N 2.118 121.987 119.950 -0.135 0.000 2.604 47 F HA 0.215 4.742 4.527 0.000 0.000 0.298 47 F C 0.945 176.580 175.800 -0.275 0.000 1.131 47 F CA -0.260 57.648 58.000 -0.154 0.000 1.457 47 F CB -1.293 37.658 39.000 -0.082 0.000 1.095 47 F HN 0.528 nan 8.300 nan 0.000 0.574 48 I N -4.562 115.914 120.570 -0.157 0.000 3.445 48 I HA 0.692 4.863 4.170 0.000 0.000 0.303 48 I C 0.051 176.131 176.117 -0.062 0.000 1.129 48 I CA -0.888 60.264 61.300 -0.248 0.000 0.989 48 I CB 1.809 39.464 38.000 -0.576 0.000 1.314 48 I HN -0.391 nan 8.210 nan 0.000 0.488 49 S N -0.654 114.960 115.700 -0.144 0.000 2.751 49 S HA 0.807 5.277 4.470 0.000 0.000 0.310 49 S C 0.251 174.654 174.600 -0.329 0.000 1.128 49 S CA -0.002 58.131 58.200 -0.112 0.000 0.931 49 S CB 1.451 64.602 63.200 -0.082 0.000 1.177 49 S HN 1.500 nan 8.310 nan 0.000 0.530 50 G N 0.243 108.882 108.800 -0.268 0.000 2.135 50 G HA2 -0.156 3.804 3.960 0.000 0.000 0.183 50 G HA3 -0.156 3.804 3.960 0.000 0.000 0.183 50 G C -0.373 174.262 174.900 -0.442 0.000 1.004 50 G CA -0.499 44.397 45.100 -0.340 0.000 0.677 50 G HN 0.335 nan 8.290 nan 0.000 0.512 51 F N 0.634 120.533 119.950 -0.084 0.000 2.408 51 F HA 0.699 5.226 4.527 0.000 0.000 0.325 51 F C 1.091 176.770 175.800 -0.202 0.000 1.082 51 F CA -0.388 57.536 58.000 -0.127 0.000 1.032 51 F CB 1.438 40.388 39.000 -0.084 0.000 1.259 51 F HN -0.073 nan 8.300 nan 0.000 0.503 52 T N 4.081 118.529 114.554 -0.176 0.000 2.799 52 T HA 0.331 4.681 4.350 0.000 0.000 0.286 52 T C -2.565 172.024 174.700 -0.185 0.000 0.973 52 T CA -1.259 60.671 62.100 -0.283 0.000 1.035 52 T CB 1.137 69.659 68.868 -0.577 0.000 0.932 52 T HN 0.213 nan 8.240 nan 0.000 0.469 53 P HA 0.494 nan 4.420 nan 0.000 0.288 53 P C -1.264 176.025 177.300 -0.017 0.000 1.267 53 P CA -0.499 62.577 63.100 -0.041 0.000 0.815 53 P CB 1.166 32.837 31.700 -0.048 0.000 0.989 54 V N 3.005 122.878 119.914 -0.067 0.000 2.709 54 V HA 0.460 4.580 4.120 0.000 0.000 0.308 54 V C 0.019 175.998 176.094 -0.191 0.000 1.062 54 V CA -0.634 61.583 62.300 -0.139 0.000 0.901 54 V CB 2.143 33.733 31.823 -0.389 0.000 1.003 54 V HN 0.563 nan 8.190 nan 0.000 0.425 55 K N 4.742 125.048 120.400 -0.156 0.000 2.450 55 K HA 0.705 5.025 4.320 0.000 0.000 0.257 55 K C -1.533 174.948 176.600 -0.198 0.000 0.953 55 K CA -0.537 55.639 56.287 -0.185 0.000 0.844 55 K CB 1.366 33.782 32.500 -0.139 0.000 1.103 55 K HN 0.662 nan 8.250 nan 0.000 0.429 56 I N 2.974 123.359 120.570 -0.308 0.000 2.339 56 I HA 0.191 4.361 4.170 0.000 0.000 0.290 56 I C -0.462 175.440 176.117 -0.358 0.000 0.994 56 I CA -0.551 60.495 61.300 -0.424 0.000 1.191 56 I CB 2.006 39.616 38.000 -0.650 0.000 1.343 56 I HN 0.508 nan 8.210 nan 0.000 0.458 57 S N 7.035 122.580 115.700 -0.258 0.000 2.601 57 S HA 0.476 4.946 4.470 0.000 0.000 0.312 57 S C -0.250 174.300 174.600 -0.084 0.000 1.107 57 S CA -0.636 57.473 58.200 -0.152 0.000 1.129 57 S CB 0.465 63.617 63.200 -0.080 0.000 0.982 57 S HN 0.231 nan 8.310 nan 0.000 0.469 58 L N 2.585 123.768 121.223 -0.068 0.000 2.436 58 L HA 0.343 4.683 4.340 0.000 0.000 0.265 58 L C 0.916 177.849 176.870 0.105 0.000 1.168 58 L CA -0.163 54.702 54.840 0.041 0.000 0.815 58 L CB 0.136 42.246 42.059 0.086 0.000 1.109 58 L HN 0.528 nan 8.230 nan 0.000 0.462 59 D N 1.584 122.062 120.400 0.129 0.000 2.741 59 D HA 0.041 4.681 4.640 0.000 0.000 0.233 59 D C -0.222 176.183 176.300 0.174 0.000 1.160 59 D CA -0.345 53.734 54.000 0.131 0.000 1.003 59 D CB -0.600 40.258 40.800 0.096 0.000 1.064 59 D HN 0.213 nan 8.370 nan 0.000 0.503 60 F N 2.724 122.712 119.950 0.062 0.000 2.518 60 F HA 0.300 4.827 4.527 0.000 0.000 0.359 60 F C -1.313 174.529 175.800 0.070 0.000 1.118 60 F CA -1.620 56.429 58.000 0.081 0.000 1.287 60 F CB 1.005 40.045 39.000 0.067 0.000 1.132 60 F HN 0.162 nan 8.300 nan 0.000 0.587 61 P HA 0.081 nan 4.420 nan 0.000 0.274 61 P C 0.471 177.611 177.300 -0.267 0.000 1.352 61 P CA 0.384 62.901 63.100 -0.973 0.000 0.947 61 P CB 0.133 31.040 31.700 -1.321 0.000 1.437 62 S N -1.259 114.398 115.700 -0.071 0.000 2.561 62 S HA 0.020 4.490 4.470 0.000 0.000 0.225 62 S C 0.723 175.407 174.600 0.140 0.000 0.977 62 S CA -0.012 58.219 58.200 0.052 0.000 0.926 62 S CB -0.236 62.983 63.200 0.031 0.000 0.769 62 S HN 0.262 nan 8.310 nan 0.000 0.533 63 E N 0.431 120.717 120.200 0.144 0.000 2.185 63 E HA 0.477 4.827 4.350 0.000 0.000 0.261 63 E C -1.635 175.072 176.600 0.178 0.000 0.879 63 E CA -0.985 55.465 56.400 0.083 0.000 0.756 63 E CB 1.198 30.949 29.700 0.085 0.000 1.152 63 E HN 0.544 nan 8.360 nan 0.000 0.416 64 Y N 1.587 121.954 120.300 0.112 0.000 2.553 64 Y HA 0.526 5.076 4.550 0.000 0.000 0.347 64 Y C -0.407 175.596 175.900 0.172 0.000 1.019 64 Y CA -1.411 56.776 58.100 0.145 0.000 1.032 64 Y CB 0.502 39.032 38.460 0.117 0.000 1.284 64 Y HN 0.300 nan 8.280 nan 0.000 0.466 65 I N 2.272 123.025 120.570 0.305 0.000 2.775 65 I HA -0.018 4.152 4.170 0.000 0.000 0.290 65 I C 0.946 177.221 176.117 0.262 0.000 1.203 65 I CA 1.143 62.616 61.300 0.289 0.000 1.433 65 I CB 1.080 39.313 38.000 0.387 0.000 1.354 65 I HN 1.004 nan 8.210 nan 0.000 0.579 66 T N 1.052 115.710 114.554 0.173 0.000 3.004 66 T HA 0.272 4.622 4.350 0.000 0.000 0.266 66 T C 0.127 174.906 174.700 0.130 0.000 0.986 66 T CA -0.354 61.836 62.100 0.149 0.000 0.902 66 T CB 0.258 69.169 68.868 0.072 0.000 1.118 66 T HN 0.691 nan 8.240 nan 0.000 0.522 67 E N 0.265 120.549 120.200 0.140 0.000 2.400 67 E HA 0.510 4.861 4.350 0.000 0.000 0.285 67 E C -2.247 174.410 176.600 0.095 0.000 1.005 67 E CA -0.786 55.675 56.400 0.101 0.000 0.816 67 E CB 2.280 32.015 29.700 0.057 0.000 1.220 67 E HN 0.057 nan 8.360 nan 0.000 0.426 68 V N 2.895 122.843 119.914 0.057 0.000 2.588 68 V HA 0.684 4.804 4.120 0.000 0.000 0.304 68 V C -0.554 175.476 176.094 -0.107 0.000 1.042 68 V CA -0.356 61.924 62.300 -0.033 0.000 0.877 68 V CB 1.552 33.420 31.823 0.076 0.000 0.996 68 V HN 0.750 nan 8.190 nan 0.000 0.425 69 S N 2.526 118.066 115.700 -0.267 0.000 2.588 69 S HA 1.013 5.483 4.470 0.000 0.000 0.275 69 S C -0.343 173.853 174.600 -0.672 0.000 1.130 69 S CA -0.179 57.713 58.200 -0.514 0.000 0.855 69 S CB 2.367 65.367 63.200 -0.334 0.000 1.116 69 S HN 1.336 nan 8.310 nan 0.000 0.472 70 G N -0.290 107.799 108.800 -1.185 0.000 2.634 70 G HA2 0.630 4.590 3.960 0.000 0.000 0.309 70 G HA3 0.630 4.590 3.960 0.000 0.000 0.309 70 G C -2.449 172.233 174.900 -0.363 0.000 1.299 70 G CA -0.707 44.020 45.100 -0.623 0.000 0.798 70 G HN 0.633 nan 8.290 nan 0.000 0.490 71 Y N -0.166 120.118 120.300 -0.026 0.000 2.477 71 Y HA 0.629 5.179 4.550 0.000 0.000 0.347 71 Y C 0.455 176.478 175.900 0.204 0.000 0.981 71 Y CA -0.512 57.648 58.100 0.100 0.000 1.033 71 Y CB 2.975 41.449 38.460 0.025 0.000 1.245 71 Y HN 0.742 nan 8.280 nan 0.000 0.455 72 T N -0.498 114.244 114.554 0.313 0.000 2.924 72 T HA 0.976 5.326 4.350 0.000 0.000 0.291 72 T C -0.195 174.601 174.700 0.160 0.000 1.045 72 T CA -0.583 61.647 62.100 0.217 0.000 1.015 72 T CB 2.094 71.059 68.868 0.162 0.000 1.103 72 T HN 1.083 nan 8.240 nan 0.000 0.496 73 G N 0.784 109.652 108.800 0.113 0.000 2.322 73 G HA2 0.313 4.273 3.960 0.000 0.000 0.295 73 G HA3 0.313 4.273 3.960 0.000 0.000 0.295 73 G C -1.721 173.211 174.900 0.053 0.000 1.369 73 G CA -1.048 44.101 45.100 0.081 0.000 0.821 73 G HN 0.827 nan 8.290 nan 0.000 0.536 74 N N -0.255 118.466 118.700 0.036 0.000 2.470 74 N HA 0.424 5.164 4.740 0.000 0.000 0.268 74 N C -0.771 174.728 175.510 -0.018 0.000 1.136 74 N CA 0.187 53.252 53.050 0.025 0.000 0.961 74 N CB 1.399 39.897 38.487 0.018 0.000 1.067 74 N HN 0.316 nan 8.380 nan 0.000 0.468 75 V N 2.501 122.400 119.914 -0.025 0.000 2.488 75 V HA 0.152 4.272 4.120 0.000 0.000 0.293 75 V C 0.602 176.713 176.094 0.028 0.000 1.027 75 V CA -0.726 61.483 62.300 -0.152 0.000 0.862 75 V CB 1.188 32.685 31.823 -0.543 0.000 1.008 75 V HN 0.849 nan 8.190 nan 0.000 0.428 76 S N 4.112 119.845 115.700 0.056 0.000 3.614 76 S HA -0.201 4.269 4.470 0.000 0.000 0.360 76 S C 1.479 176.151 174.600 0.120 0.000 1.023 76 S CA 1.470 59.768 58.200 0.162 0.000 1.114 76 S CB -1.166 62.243 63.200 0.349 0.000 0.907 76 S HN 2.639 nan 8.310 nan 0.000 0.470 77 G N -1.171 107.632 108.800 0.005 0.000 2.225 77 G HA2 -0.307 3.654 3.960 0.000 0.000 0.254 77 G HA3 -0.307 3.654 3.960 0.000 0.000 0.254 77 G C -0.157 174.608 174.900 -0.226 0.000 0.988 77 G CA 0.406 45.415 45.100 -0.151 0.000 0.625 77 G HN 0.861 nan 8.290 nan 0.000 0.527 78 Y N -0.148 120.199 120.300 0.078 0.000 2.387 78 Y HA 0.588 5.139 4.550 0.000 0.000 0.336 78 Y C 0.632 176.580 175.900 0.080 0.000 1.067 78 Y CA -1.007 57.154 58.100 0.101 0.000 1.114 78 Y CB 2.087 40.656 38.460 0.181 0.000 1.208 78 Y HN 0.045 nan 8.280 nan 0.000 0.458 79 V N 5.305 125.358 119.914 0.232 0.000 2.427 79 V HA 0.393 4.513 4.120 0.000 0.000 0.268 79 V C 0.046 176.250 176.094 0.184 0.000 1.046 79 V CA -0.367 62.029 62.300 0.160 0.000 0.970 79 V CB 0.241 32.135 31.823 0.118 0.000 1.001 79 V HN 0.640 nan 8.190 nan 0.000 0.476 80 V N 3.578 123.579 119.914 0.146 0.000 3.156 80 V HA 0.677 4.797 4.120 0.000 0.000 0.311 80 V C -0.367 175.795 176.094 0.112 0.000 1.208 80 V CA -0.952 61.435 62.300 0.145 0.000 1.063 80 V CB 2.177 34.099 31.823 0.165 0.000 1.098 80 V HN 0.311 nan 8.190 nan 0.000 0.452 81 V N 1.987 121.957 119.914 0.092 0.000 2.368 81 V HA 0.408 4.529 4.120 0.000 0.000 0.266 81 V C 1.264 177.410 176.094 0.086 0.000 1.045 81 V CA -0.053 62.301 62.300 0.091 0.000 0.899 81 V CB 0.405 32.219 31.823 -0.015 0.000 1.006 81 V HN 0.894 nan 8.190 nan 0.000 0.470 82 R N 2.277 122.847 120.500 0.117 0.000 2.223 82 R HA 0.208 4.548 4.340 0.000 0.000 0.198 82 R C 0.751 177.102 176.300 0.085 0.000 0.984 82 R CA 0.273 56.418 56.100 0.075 0.000 1.018 82 R CB 0.499 30.828 30.300 0.048 0.000 0.945 82 R HN 0.580 nan 8.270 nan 0.000 0.479 83 S N -0.281 115.490 115.700 0.118 0.000 2.618 83 S HA 0.650 5.120 4.470 0.000 0.000 0.277 83 S C -2.007 172.638 174.600 0.074 0.000 1.138 83 S CA -0.672 57.575 58.200 0.079 0.000 0.844 83 S CB 1.428 64.656 63.200 0.047 0.000 1.127 83 S HN -0.007 nan 8.310 nan 0.000 0.474 84 L N 1.670 122.927 121.223 0.056 0.000 2.545 84 L HA 0.676 5.016 4.340 0.000 0.000 0.258 84 L C -1.209 175.679 176.870 0.029 0.000 0.942 84 L CA 0.140 54.994 54.840 0.024 0.000 0.855 84 L CB 2.299 44.414 42.059 0.093 0.000 1.374 84 L HN 0.748 nan 8.230 nan 0.000 0.411 85 T N 3.481 117.958 114.554 -0.129 0.000 2.928 85 T HA 0.614 4.964 4.350 0.000 0.000 0.296 85 T C -1.162 173.457 174.700 -0.135 0.000 1.000 85 T CA -0.169 61.898 62.100 -0.055 0.000 0.989 85 T CB 0.676 69.493 68.868 -0.085 0.000 1.005 85 T HN 0.176 nan 8.240 nan 0.000 0.442 86 F N 2.519 122.612 119.950 0.238 0.000 2.426 86 F HA 0.558 5.085 4.527 0.000 0.000 0.348 86 F C 0.492 176.461 175.800 0.282 0.000 1.124 86 F CA -0.940 57.228 58.000 0.280 0.000 1.008 86 F CB 1.550 40.738 39.000 0.313 0.000 1.139 86 F HN 0.206 nan 8.300 nan 0.000 0.452 87 K N 2.761 123.354 120.400 0.322 0.000 2.323 87 K HA 0.525 4.845 4.320 0.000 0.000 0.259 87 K C -0.232 176.488 176.600 0.200 0.000 0.947 87 K CA -0.427 55.986 56.287 0.210 0.000 0.819 87 K CB 1.404 33.959 32.500 0.091 0.000 1.109 87 K HN 0.793 nan 8.250 nan 0.000 0.429 88 T N -0.289 114.367 114.554 0.170 0.000 2.876 88 T HA 0.186 4.536 4.350 0.000 0.000 0.277 88 T C 1.104 175.770 174.700 -0.056 0.000 0.997 88 T CA -0.518 61.623 62.100 0.069 0.000 0.966 88 T CB 0.660 69.604 68.868 0.125 0.000 1.312 88 T HN 0.657 nan 8.240 nan 0.000 0.598 89 N N -0.168 118.408 118.700 -0.207 0.000 2.494 89 N HA 0.017 4.758 4.740 0.000 0.000 0.182 89 N C 1.060 176.506 175.510 -0.106 0.000 1.076 89 N CA 0.621 53.547 53.050 -0.207 0.000 0.908 89 N CB -0.193 38.057 38.487 -0.395 0.000 0.967 89 N HN 0.627 nan 8.380 nan 0.000 0.449 90 K N -1.041 119.318 120.400 -0.068 0.000 2.367 90 K HA 0.276 4.596 4.320 0.000 0.000 0.198 90 K C 0.419 176.986 176.600 -0.056 0.000 1.132 90 K CA 0.248 56.511 56.287 -0.039 0.000 0.941 90 K CB 0.926 33.423 32.500 -0.005 0.000 1.052 90 K HN -0.040 nan 8.250 nan 0.000 0.507 91 K N -0.292 120.061 120.400 -0.079 0.000 2.466 91 K HA 0.356 4.676 4.320 0.000 0.000 0.277 91 K C -1.404 175.038 176.600 -0.264 0.000 1.039 91 K CA -0.571 55.586 56.287 -0.216 0.000 0.904 91 K CB 2.386 34.662 32.500 -0.373 0.000 1.506 91 K HN -0.189 nan 8.250 nan 0.000 0.441 92 T N 1.402 115.736 114.554 -0.365 0.000 2.824 92 T HA 0.458 4.808 4.350 0.000 0.000 0.282 92 T C -1.427 173.043 174.700 -0.384 0.000 0.993 92 T CA -0.432 61.523 62.100 -0.242 0.000 0.967 92 T CB 0.359 69.155 68.868 -0.121 0.000 0.960 92 T HN 0.286 nan 8.240 nan 0.000 0.441 93 Y N 1.791 122.158 120.300 0.113 0.000 2.356 93 Y HA 0.632 5.182 4.550 0.000 0.000 0.334 93 Y C 0.940 176.846 175.900 0.010 0.000 0.958 93 Y CA -0.220 57.976 58.100 0.160 0.000 1.196 93 Y CB 1.471 40.119 38.460 0.313 0.000 1.137 93 Y HN 1.125 nan 8.280 nan 0.000 0.485 94 G N 3.367 111.979 108.800 -0.313 0.000 2.353 94 G HA2 0.014 3.975 3.960 0.000 0.000 0.615 94 G HA3 0.014 3.975 3.960 0.000 0.000 0.615 94 G C -3.118 171.518 174.900 -0.440 0.000 1.280 94 G CA -1.422 43.172 45.100 -0.843 0.000 1.000 94 G HN 0.421 nan 8.290 nan 0.000 0.516 95 P HA 0.586 nan 4.420 nan 0.000 0.276 95 P C -1.436 175.431 177.300 -0.721 0.000 1.244 95 P CA -0.143 62.684 63.100 -0.455 0.000 0.801 95 P CB 0.537 32.095 31.700 -0.236 0.000 1.006 96 Y N -0.267 119.919 120.300 -0.190 0.000 2.352 96 Y HA 0.545 5.095 4.550 0.000 0.000 0.339 96 Y C 1.329 177.036 175.900 -0.321 0.000 0.992 96 Y CA 0.559 58.380 58.100 -0.466 0.000 1.100 96 Y CB 1.548 39.742 38.460 -0.443 0.000 1.192 96 Y HN 0.933 nan 8.280 nan 0.000 0.458 97 G N 0.560 109.238 108.800 -0.204 0.000 2.508 97 G HA2 -0.108 3.852 3.960 0.000 0.000 0.220 97 G HA3 -0.108 3.852 3.960 0.000 0.000 0.220 97 G C -1.657 173.255 174.900 0.021 0.000 1.287 97 G CA -0.713 44.444 45.100 0.096 0.000 0.916 97 G HN 0.601 nan 8.290 nan 0.000 0.574 98 V N 1.361 121.277 119.914 0.003 0.000 2.394 98 V HA 0.568 4.688 4.120 0.000 0.000 0.282 98 V C 1.026 176.998 176.094 -0.204 0.000 1.031 98 V CA 0.400 62.656 62.300 -0.074 0.000 0.881 98 V CB 1.229 33.022 31.823 -0.050 0.000 0.982 98 V HN 1.446 nan 8.190 nan 0.000 0.451 99 T N 0.837 115.186 114.554 -0.343 0.000 3.364 99 T HA 0.480 4.830 4.350 0.000 0.000 0.323 99 T C -0.025 174.169 174.700 -0.842 0.000 1.323 99 T CA -0.297 61.315 62.100 -0.812 0.000 1.073 99 T CB 0.183 68.618 68.868 -0.721 0.000 1.150 99 T HN 0.503 nan 8.240 nan 0.000 0.727 100 S N 1.226 116.583 115.700 -0.571 0.000 2.543 100 S HA 0.805 5.275 4.470 0.000 0.000 0.271 100 S C 0.184 174.869 174.600 0.142 0.000 1.148 100 S CA 0.349 58.454 58.200 -0.158 0.000 0.914 100 S CB 1.174 64.314 63.200 -0.101 0.000 1.096 100 S HN 1.506 nan 8.310 nan 0.000 0.471 101 G N 2.184 111.132 108.800 0.247 0.000 2.301 101 G HA2 -0.010 3.950 3.960 0.000 0.000 0.194 101 G HA3 -0.010 3.950 3.960 0.000 0.000 0.194 101 G C -0.899 174.148 174.900 0.244 0.000 1.266 101 G CA -0.203 45.033 45.100 0.227 0.000 1.210 101 G HN 0.900 nan 8.290 nan 0.000 0.524 102 T N 4.446 119.087 114.554 0.146 0.000 2.758 102 T HA 0.652 5.002 4.350 0.000 0.000 0.285 102 T C -2.080 172.532 174.700 -0.147 0.000 0.981 102 T CA -0.505 61.605 62.100 0.017 0.000 0.965 102 T CB 2.041 70.930 68.868 0.034 0.000 0.927 102 T HN 0.573 nan 8.240 nan 0.000 0.448 103 P HA 0.363 nan 4.420 nan 0.000 0.273 103 P C -0.911 176.287 177.300 -0.170 0.000 1.250 103 P CA -0.376 62.286 63.100 -0.730 0.000 0.793 103 P CB 0.450 31.706 31.700 -0.740 0.000 1.011 104 F N -1.469 118.329 119.950 -0.254 0.000 2.665 104 F HA 0.616 5.143 4.527 0.000 0.000 0.308 104 F C -1.615 174.138 175.800 -0.079 0.000 1.112 104 F CA -1.031 56.901 58.000 -0.113 0.000 0.972 104 F CB 1.559 40.530 39.000 -0.048 0.000 1.295 104 F HN 0.364 nan 8.300 nan 0.000 0.440 105 N N 4.126 122.866 118.700 0.067 0.000 2.331 105 N HA 0.440 5.181 4.740 0.000 0.000 0.280 105 N C -2.440 173.125 175.510 0.092 0.000 1.155 105 N CA -0.697 52.337 53.050 -0.026 0.000 0.822 105 N CB 2.423 40.860 38.487 -0.083 0.000 1.619 105 N HN 1.071 nan 8.380 nan 0.000 0.476 106 L N 1.726 123.000 121.223 0.085 0.000 2.481 106 L HA 0.460 4.800 4.340 0.000 0.000 0.255 106 L C -2.830 174.081 176.870 0.068 0.000 1.192 106 L CA -1.198 53.697 54.840 0.091 0.000 0.924 106 L CB 1.276 43.414 42.059 0.131 0.000 1.179 106 L HN 0.468 nan 8.230 nan 0.000 0.491 107 P HA 0.281 nan 4.420 nan 0.000 0.281 107 P C -0.563 176.773 177.300 0.058 0.000 1.252 107 P CA -0.172 62.958 63.100 0.051 0.000 0.778 107 P CB 1.585 33.305 31.700 0.034 0.000 0.895 108 I N 2.843 123.459 120.570 0.077 0.000 2.328 108 I HA 0.190 4.360 4.170 0.000 0.000 0.287 108 I C 1.697 177.862 176.117 0.080 0.000 1.012 108 I CA -0.204 61.144 61.300 0.080 0.000 1.195 108 I CB 1.340 39.404 38.000 0.106 0.000 1.350 108 I HN 0.408 nan 8.210 nan 0.000 0.464 109 E N 4.925 125.161 120.200 0.060 0.000 2.112 109 E HA -0.032 4.318 4.350 0.000 0.000 0.190 109 E C 0.446 177.082 176.600 0.059 0.000 0.979 109 E CA 0.617 57.050 56.400 0.055 0.000 0.814 109 E CB 0.393 30.116 29.700 0.037 0.000 0.762 109 E HN 0.633 nan 8.360 nan 0.000 0.460 110 N N -0.737 117.993 118.700 0.051 0.000 2.572 110 N HA 0.320 5.060 4.740 0.000 0.000 0.287 110 N C -1.042 174.487 175.510 0.033 0.000 1.136 110 N CA 0.314 53.388 53.050 0.040 0.000 0.900 110 N CB 1.564 40.065 38.487 0.024 0.000 1.484 110 N HN 0.235 nan 8.380 nan 0.000 0.526 111 G N 1.666 110.484 108.800 0.030 0.000 2.369 111 G HA2 0.178 4.138 3.960 0.000 0.000 0.295 111 G HA3 0.178 4.138 3.960 0.000 0.000 0.295 111 G C -2.180 172.743 174.900 0.038 0.000 1.298 111 G CA -0.865 44.249 45.100 0.023 0.000 0.940 111 G HN 0.409 nan 8.290 nan 0.000 0.536 112 L N -0.209 121.039 121.223 0.042 0.000 2.350 112 L HA 0.635 4.975 4.340 0.000 0.000 0.260 112 L C 0.125 177.050 176.870 0.093 0.000 1.015 112 L CA -1.134 53.752 54.840 0.076 0.000 0.821 112 L CB 2.298 44.387 42.059 0.051 0.000 1.370 112 L HN 0.499 nan 8.230 nan 0.000 0.416 113 I N 2.395 123.043 120.570 0.129 0.000 2.371 113 I HA 0.127 4.298 4.170 0.000 0.000 0.290 113 I C 0.607 176.789 176.117 0.109 0.000 1.028 113 I CA -0.207 61.144 61.300 0.085 0.000 1.345 113 I CB 1.448 39.499 38.000 0.086 0.000 1.407 113 I HN 0.430 nan 8.210 nan 0.000 0.501 114 V N 2.182 122.149 119.914 0.088 0.000 3.199 114 V HA 0.700 4.820 4.120 0.000 0.000 0.331 114 V C 0.219 176.384 176.094 0.118 0.000 1.446 114 V CA -0.145 62.237 62.300 0.137 0.000 1.120 114 V CB 0.097 31.975 31.823 0.092 0.000 1.051 114 V HN 0.925 nan 8.190 nan 0.000 0.495 115 G N -0.189 108.660 108.800 0.082 0.000 2.361 115 G HA2 0.549 4.510 3.960 0.000 0.000 0.299 115 G HA3 0.549 4.510 3.960 0.000 0.000 0.299 115 G C -1.798 173.220 174.900 0.198 0.000 1.544 115 G CA -0.555 44.619 45.100 0.123 0.000 0.860 115 G HN 0.125 nan 8.290 nan 0.000 0.610 116 F N 0.085 120.403 119.950 0.614 0.000 2.629 116 F HA 0.828 5.355 4.527 0.000 0.000 0.316 116 F C 0.186 176.296 175.800 0.517 0.000 1.081 116 F CA -0.708 57.653 58.000 0.601 0.000 0.954 116 F CB 3.075 42.559 39.000 0.807 0.000 1.337 116 F HN 0.708 nan 8.300 nan 0.000 0.474 117 K N 0.254 120.907 120.400 0.422 0.000 2.562 117 K HA 0.891 5.211 4.320 0.000 0.000 0.267 117 K C -0.944 175.352 176.600 -0.508 0.000 0.938 117 K CA -1.076 55.072 56.287 -0.231 0.000 0.840 117 K CB 2.392 34.862 32.500 -0.051 0.000 1.390 117 K HN 0.860 nan 8.250 nan 0.000 0.428 118 G N 0.207 108.202 108.800 -1.341 0.000 2.619 118 G HA2 0.491 4.451 3.960 0.000 0.000 0.146 118 G HA3 0.491 4.451 3.960 0.000 0.000 0.146 118 G C -1.548 172.847 174.900 -0.842 0.000 1.192 118 G CA -0.096 44.600 45.100 -0.673 0.000 1.063 118 G HN 0.743 nan 8.290 nan 0.000 0.538 119 S N -0.982 114.290 115.700 -0.713 0.000 2.535 119 S HA 0.712 5.182 4.470 0.000 0.000 0.272 119 S C -1.747 172.710 174.600 -0.239 0.000 1.149 119 S CA -0.659 57.260 58.200 -0.468 0.000 0.888 119 S CB 1.127 63.852 63.200 -0.791 0.000 1.110 119 S HN 0.713 nan 8.310 nan 0.000 0.463 120 I N 3.298 123.790 120.570 -0.130 0.000 2.619 120 I HA 0.577 4.747 4.170 0.000 0.000 0.292 120 I C 0.719 176.564 176.117 -0.454 0.000 1.100 120 I CA -0.773 60.397 61.300 -0.217 0.000 1.043 120 I CB 2.091 39.992 38.000 -0.165 0.000 1.239 120 I HN 0.825 nan 8.210 nan 0.000 0.420 121 G N 2.983 111.418 108.800 -0.609 0.000 2.890 121 G HA2 0.104 4.064 3.960 0.000 0.000 0.199 121 G HA3 0.104 4.064 3.960 0.000 0.000 0.199 121 G C 0.304 174.634 174.900 -0.951 0.000 1.729 121 G CA 0.364 44.761 45.100 -1.171 0.000 0.767 121 G HN 0.409 nan 8.290 nan 0.000 0.804 122 Y N 0.026 119.823 120.300 -0.837 0.000 2.133 122 Y HA 0.194 4.744 4.550 0.000 0.000 0.287 122 Y C 1.139 176.426 175.900 -1.023 0.000 1.134 122 Y CA 0.113 57.593 58.100 -1.032 0.000 1.133 122 Y CB -0.009 37.449 38.460 -1.669 0.000 0.987 122 Y HN 0.170 nan 8.280 nan 0.000 0.502 123 W N -1.224 120.095 121.300 0.031 0.000 2.762 123 W HA 0.353 5.014 4.660 0.001 0.000 0.355 123 W C 0.003 176.446 176.519 -0.127 0.000 1.124 123 W CA -1.738 55.592 57.345 -0.024 0.000 1.141 123 W CB 0.428 29.928 29.460 0.067 0.000 1.432 123 W HN -0.300 nan 8.180 nan 0.000 0.586 124 M N 2.846 122.494 119.600 0.080 0.000 2.356 124 M HA -0.032 4.448 4.480 0.000 0.000 0.348 124 M C 0.696 176.988 176.300 -0.013 0.000 1.595 124 M CA 0.922 56.189 55.300 -0.056 0.000 1.095 124 M CB 0.372 32.885 32.600 -0.145 0.000 1.963 124 M HN 0.354 nan 8.290 nan 0.000 0.459 125 D N 4.780 125.132 120.400 -0.079 0.000 2.162 125 D HA -0.017 4.623 4.640 0.000 0.000 0.203 125 D C -0.382 175.988 176.300 0.117 0.000 0.967 125 D CA 1.485 55.495 54.000 0.016 0.000 0.840 125 D CB 0.122 40.918 40.800 -0.006 0.000 0.972 125 D HN 0.715 nan 8.370 nan 0.000 0.482 126 Y N -1.165 119.161 120.300 0.042 0.000 2.779 126 Y HA 0.469 5.019 4.550 0.000 0.000 0.340 126 Y C -1.604 174.406 175.900 0.184 0.000 1.252 126 Y CA -2.044 56.097 58.100 0.069 0.000 1.072 126 Y CB 0.636 39.114 38.460 0.029 0.000 1.343 126 Y HN -0.139 nan 8.280 nan 0.000 0.450 127 F N -0.808 119.235 119.950 0.154 0.000 2.744 127 F HA 0.878 5.405 4.527 0.000 0.000 0.311 127 F C -1.922 173.919 175.800 0.069 0.000 1.144 127 F CA -1.458 56.586 58.000 0.073 0.000 0.938 127 F CB 1.269 40.255 39.000 -0.023 0.000 1.292 127 F HN 0.673 nan 8.300 nan 0.000 0.444 128 S N 2.398 117.961 115.700 -0.228 0.000 2.632 128 S HA 0.865 5.335 4.470 0.000 0.000 0.289 128 S C -1.042 173.392 174.600 -0.277 0.000 1.115 128 S CA -0.940 57.072 58.200 -0.313 0.000 0.889 128 S CB 2.181 65.265 63.200 -0.192 0.000 1.116 128 S HN 0.730 nan 8.310 nan 0.000 0.486 129 M N 1.428 120.868 119.600 -0.267 0.000 2.530 129 M HA 0.489 4.969 4.480 0.000 0.000 0.307 129 M C -1.800 174.396 176.300 -0.174 0.000 1.161 129 M CA -0.543 54.641 55.300 -0.193 0.000 0.903 129 M CB 1.720 34.197 32.600 -0.206 0.000 1.711 129 M HN 0.626 nan 8.290 nan 0.000 0.451 130 Y N 1.962 122.170 120.300 -0.153 0.000 2.313 130 Y HA 0.505 5.055 4.550 0.000 0.000 0.332 130 Y C -0.612 175.238 175.900 -0.083 0.000 1.071 130 Y CA -0.462 57.580 58.100 -0.096 0.000 1.169 130 Y CB 0.772 39.188 38.460 -0.073 0.000 1.192 130 Y HN 0.380 nan 8.280 nan 0.000 0.487 131 L N 2.310 123.564 121.223 0.052 0.000 2.346 131 L HA 0.698 5.038 4.340 0.000 0.000 0.274 131 L C -0.225 176.669 176.870 0.041 0.000 1.007 131 L CA -0.349 54.511 54.840 0.034 0.000 0.818 131 L CB 1.987 44.045 42.059 -0.001 0.000 1.284 131 L HN 0.632 nan 8.230 nan 0.000 0.424 132 S N 1.194 116.917 115.700 0.038 0.000 2.615 132 S HA 0.747 5.217 4.470 0.000 0.000 0.269 132 S C -1.289 173.320 174.600 0.015 0.000 1.161 132 S CA -0.422 57.794 58.200 0.025 0.000 0.817 132 S CB 1.058 64.276 63.200 0.030 0.000 1.131 132 S HN 0.318 nan 8.310 nan 0.000 0.467 133 L N 0.000 121.226 121.223 0.005 0.000 2.949 133 L HA 0.000 4.340 4.340 0.000 0.000 0.249 133 L CA 0.000 54.837 54.840 -0.005 0.000 0.813 133 L CB 0.000 42.055 42.059 -0.007 0.000 0.961 133 L HN 0.000 nan 8.230 nan 0.000 0.502