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 1ws4_1_A DATA FIRST_RESID 1 DATA SEQUENCE GKAFDDGAFT GIREINLSYN KETAIGDFQV VYDLNGSPYV GQNHVSFITG 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 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.955 174.900 0.092 0.000 0.946 1 G CA 0.000 45.086 45.100 -0.023 0.000 0.502 2 K N 0.524 120.999 120.400 0.125 0.000 2.262 2 K HA 0.636 4.956 4.320 -0.000 0.000 0.282 2 K C 0.491 177.166 176.600 0.126 0.000 1.066 2 K CA -0.165 56.235 56.287 0.188 0.000 0.901 2 K CB 0.881 33.559 32.500 0.297 0.000 1.089 2 K HN 0.785 nan 8.250 nan 0.000 0.476 3 A N 4.119 127.000 122.820 0.103 0.000 2.386 3 A HA 0.441 4.761 4.320 -0.000 0.000 0.248 3 A C -0.507 177.158 177.584 0.136 0.000 1.082 3 A CA -0.303 51.761 52.037 0.045 0.000 0.789 3 A CB -0.085 18.946 19.000 0.052 0.000 1.025 3 A HN 0.733 nan 8.150 nan 0.000 0.490 4 F N -0.736 119.180 119.950 -0.056 0.000 2.626 4 F HA 0.774 5.301 4.527 -0.000 0.000 0.311 4 F C -1.139 174.663 175.800 0.003 0.000 1.088 4 F CA -1.287 56.660 58.000 -0.088 0.000 0.949 4 F CB 1.971 40.674 39.000 -0.494 0.000 1.322 4 F HN 0.394 nan 8.300 nan 0.000 0.461 5 D N 1.570 122.103 120.400 0.222 0.000 2.365 5 D HA 0.207 4.847 4.640 -0.000 0.000 0.235 5 D C -0.467 176.047 176.300 0.358 0.000 1.368 5 D CA -0.230 53.899 54.000 0.215 0.000 1.001 5 D CB 1.157 42.048 40.800 0.152 0.000 1.364 5 D HN 0.593 nan 8.370 nan 0.000 0.577 6 D N 2.055 122.755 120.400 0.501 0.000 2.224 6 D HA 0.193 4.833 4.640 -0.000 0.000 0.205 6 D C 1.368 177.789 176.300 0.201 0.000 0.965 6 D CA 1.605 55.895 54.000 0.484 0.000 0.852 6 D CB 0.074 41.283 40.800 0.682 0.000 0.947 6 D HN 0.757 nan 8.370 nan 0.000 0.494 7 G N -0.040 108.716 108.800 -0.073 0.000 2.627 7 G HA2 0.129 4.088 3.960 -0.000 0.000 0.214 7 G HA3 0.129 4.088 3.960 -0.000 0.000 0.214 7 G C -0.598 173.678 174.900 -1.039 0.000 1.331 7 G CA -0.328 44.433 45.100 -0.566 0.000 0.891 7 G HN 0.508 nan 8.290 nan 0.000 0.539 8 A N -0.719 121.465 122.820 -1.059 0.000 2.312 8 A HA 0.953 5.273 4.320 -0.000 0.000 0.326 8 A C -0.496 176.532 177.584 -0.927 0.000 1.172 8 A CA -0.152 51.399 52.037 -0.811 0.000 0.821 8 A CB 0.826 19.531 19.000 -0.491 0.000 1.166 8 A HN 1.265 nan 8.150 nan 0.000 0.493 9 F N -0.464 119.262 119.950 -0.373 0.000 2.953 9 F HA 0.478 5.005 4.527 -0.000 0.000 0.360 9 F C 1.609 177.348 175.800 -0.103 0.000 1.249 9 F CA -0.205 57.631 58.000 -0.274 0.000 1.063 9 F CB 0.956 39.753 39.000 -0.339 0.000 1.500 9 F HN 0.453 nan 8.300 nan 0.000 0.517 10 T N -0.552 114.118 114.554 0.193 0.000 3.054 10 T HA 0.467 4.817 4.350 -0.000 0.000 0.259 10 T C 0.393 175.213 174.700 0.201 0.000 1.092 10 T CA 0.850 63.040 62.100 0.150 0.000 1.121 10 T CB 0.073 69.030 68.868 0.148 0.000 0.912 10 T HN 0.830 nan 8.240 nan 0.000 0.489 11 G N 0.428 109.352 108.800 0.208 0.000 2.321 11 G HA2 0.466 4.426 3.960 -0.000 0.000 0.296 11 G HA3 0.466 4.426 3.960 -0.000 0.000 0.296 11 G C -2.249 172.721 174.900 0.117 0.000 1.287 11 G CA -0.883 44.349 45.100 0.220 0.000 0.846 11 G HN 0.052 nan 8.290 nan 0.000 0.508 12 I N 0.466 121.081 120.570 0.074 0.000 2.465 12 I HA 0.522 4.692 4.170 -0.000 0.000 0.291 12 I C 0.848 176.862 176.117 -0.172 0.000 1.014 12 I CA -0.606 60.662 61.300 -0.053 0.000 1.093 12 I CB 1.796 39.827 38.000 0.051 0.000 1.267 12 I HN 0.746 nan 8.210 nan 0.000 0.431 13 R N 2.460 122.779 120.500 -0.303 0.000 2.164 13 R HA 0.249 4.589 4.340 -0.000 0.000 0.198 13 R C 0.192 176.373 176.300 -0.200 0.000 1.028 13 R CA 0.263 56.213 56.100 -0.251 0.000 1.083 13 R CB 1.025 31.137 30.300 -0.314 0.000 1.026 13 R HN 0.676 nan 8.270 nan 0.000 0.514 14 E N 0.320 120.346 120.200 -0.289 0.000 2.375 14 E HA 0.350 4.700 4.350 -0.000 0.000 0.280 14 E C -1.590 174.751 176.600 -0.432 0.000 0.972 14 E CA -0.504 55.706 56.400 -0.316 0.000 0.782 14 E CB 1.874 31.417 29.700 -0.262 0.000 1.229 14 E HN -0.045 nan 8.360 nan 0.000 0.439 15 I N 3.139 123.425 120.570 -0.473 0.000 2.466 15 I HA 0.374 4.544 4.170 -0.000 0.000 0.289 15 I C -0.824 174.982 176.117 -0.517 0.000 1.026 15 I CA -0.906 60.029 61.300 -0.608 0.000 1.078 15 I CB 1.798 39.361 38.000 -0.728 0.000 1.249 15 I HN 0.334 nan 8.210 nan 0.000 0.429 16 N N 7.698 126.069 118.700 -0.548 0.000 2.443 16 N HA 0.623 5.363 4.740 -0.000 0.000 0.269 16 N C -1.175 174.085 175.510 -0.417 0.000 0.985 16 N CA -0.449 52.358 53.050 -0.406 0.000 0.921 16 N CB 2.403 40.688 38.487 -0.337 0.000 1.195 16 N HN 0.379 nan 8.380 nan 0.000 0.492 17 L N -0.593 120.457 121.223 -0.287 0.000 2.341 17 L HA 0.851 5.191 4.340 -0.000 0.000 0.254 17 L C -0.018 176.798 176.870 -0.091 0.000 1.040 17 L CA -0.940 53.801 54.840 -0.165 0.000 0.837 17 L CB 1.509 43.553 42.059 -0.024 0.000 1.425 17 L HN 0.393 nan 8.230 nan 0.000 0.414 18 S N -0.539 115.134 115.700 -0.046 0.000 2.570 18 S HA 0.930 5.400 4.470 -0.000 0.000 0.286 18 S C -1.174 173.496 174.600 0.116 0.000 1.099 18 S CA -0.441 57.769 58.200 0.018 0.000 0.913 18 S CB 1.670 64.840 63.200 -0.049 0.000 1.085 18 S HN 1.445 nan 8.310 nan 0.000 0.480 19 Y N -0.624 119.753 120.300 0.129 0.000 2.670 19 Y HA 0.734 5.284 4.550 -0.000 0.000 0.334 19 Y C -1.556 174.613 175.900 0.448 0.000 1.185 19 Y CA -1.159 57.102 58.100 0.268 0.000 1.053 19 Y CB 1.043 39.613 38.460 0.184 0.000 1.298 19 Y HN 0.749 nan 8.280 nan 0.000 0.459 20 N N 1.782 120.727 118.700 0.408 0.000 2.448 20 N HA 0.183 4.923 4.740 -0.000 0.000 0.279 20 N C 0.145 175.798 175.510 0.238 0.000 1.025 20 N CA -0.516 52.626 53.050 0.153 0.000 0.898 20 N CB 2.003 40.573 38.487 0.138 0.000 1.303 20 N HN 0.969 nan 8.380 nan 0.000 0.495 21 K N 1.940 122.459 120.400 0.198 0.000 2.281 21 K HA -0.077 4.243 4.320 -0.000 0.000 0.203 21 K C 0.056 176.727 176.600 0.119 0.000 1.046 21 K CA 1.228 57.659 56.287 0.241 0.000 0.938 21 K CB 0.269 32.890 32.500 0.202 0.000 0.737 21 K HN 0.347 nan 8.250 nan 0.000 0.458 22 E N 0.756 120.998 120.200 0.070 0.000 2.481 22 E HA 0.025 4.374 4.350 -0.000 0.000 0.198 22 E C 1.094 177.688 176.600 -0.009 0.000 1.027 22 E CA 0.918 57.332 56.400 0.023 0.000 0.900 22 E CB 1.006 30.712 29.700 0.010 0.000 0.993 22 E HN 0.655 nan 8.360 nan 0.000 0.482 23 T N -2.591 111.965 114.554 0.002 0.000 3.364 23 T HA 0.709 5.059 4.350 -0.000 0.000 0.179 23 T C 0.687 175.291 174.700 -0.159 0.000 0.939 23 T CA 0.356 62.372 62.100 -0.140 0.000 1.094 23 T CB 0.527 69.305 68.868 -0.150 0.000 1.532 23 T HN 0.054 nan 8.240 nan 0.000 0.346 24 A N -0.120 122.679 122.820 -0.035 0.000 2.506 24 A HA 0.698 5.018 4.320 -0.000 0.000 0.305 24 A C -1.597 176.183 177.584 0.326 0.000 1.166 24 A CA -1.010 51.069 52.037 0.071 0.000 0.638 24 A CB -0.077 18.850 19.000 -0.121 0.000 1.336 24 A HN 0.579 nan 8.150 nan 0.000 0.493 25 I N 1.085 121.802 120.570 0.244 0.000 2.529 25 I HA 0.401 4.571 4.170 -0.000 0.000 0.284 25 I C 1.324 177.453 176.117 0.020 0.000 1.082 25 I CA 0.864 62.264 61.300 0.167 0.000 1.406 25 I CB 1.286 39.337 38.000 0.086 0.000 1.405 25 I HN 0.839 nan 8.210 nan 0.000 0.548 26 G N 4.749 113.307 108.800 -0.404 0.000 2.601 26 G HA2 0.104 4.063 3.960 -0.000 0.000 0.214 26 G HA3 0.104 4.063 3.960 -0.000 0.000 0.214 26 G C -0.061 174.538 174.900 -0.501 0.000 2.067 26 G CA -0.196 44.331 45.100 -0.955 0.000 0.774 26 G HN 0.539 nan 8.290 nan 0.000 0.729 27 D N 0.031 120.147 120.400 -0.473 0.000 2.362 27 D HA 0.424 5.063 4.640 -0.000 0.000 0.242 27 D C -1.417 174.842 176.300 -0.069 0.000 1.132 27 D CA 0.476 54.342 54.000 -0.224 0.000 0.907 27 D CB 2.083 42.765 40.800 -0.198 0.000 1.195 27 D HN 0.014 nan 8.370 nan 0.000 0.429 28 F N 1.058 120.856 119.950 -0.255 0.000 2.605 28 F HA 0.188 4.715 4.527 -0.000 0.000 0.320 28 F C -1.200 174.434 175.800 -0.278 0.000 1.159 28 F CA -0.506 57.337 58.000 -0.261 0.000 0.999 28 F CB 1.649 40.497 39.000 -0.254 0.000 1.258 28 F HN 0.052 nan 8.300 nan 0.000 0.464 29 Q N 5.212 124.522 119.800 -0.817 0.000 2.340 29 Q HA 0.651 4.991 4.340 -0.000 0.000 0.276 29 Q C -2.278 173.247 176.000 -0.793 0.000 1.048 29 Q CA -0.605 54.811 55.803 -0.645 0.000 0.832 29 Q CB 2.850 31.312 28.738 -0.459 0.000 1.373 29 Q HN 0.562 nan 8.270 nan 0.000 0.409 30 V N 2.373 121.907 119.914 -0.634 0.000 2.656 30 V HA 0.504 4.624 4.120 -0.000 0.000 0.307 30 V C -0.373 175.315 176.094 -0.676 0.000 1.051 30 V CA -0.808 61.037 62.300 -0.758 0.000 0.893 30 V CB 2.124 33.364 31.823 -0.972 0.000 0.999 30 V HN 0.587 nan 8.190 nan 0.000 0.426 31 V N 5.186 124.744 119.914 -0.594 0.000 2.318 31 V HA 0.410 4.530 4.120 -0.000 0.000 0.271 31 V C -0.578 175.229 176.094 -0.478 0.000 1.030 31 V CA -0.473 61.576 62.300 -0.418 0.000 0.844 31 V CB 0.390 32.029 31.823 -0.306 0.000 1.015 31 V HN 0.716 nan 8.190 nan 0.000 0.460 32 Y N 2.137 122.248 120.300 -0.316 0.000 2.392 32 Y HA 0.455 5.004 4.550 -0.000 0.000 0.323 32 Y C 0.484 176.211 175.900 -0.288 0.000 1.291 32 Y CA -0.654 57.228 58.100 -0.363 0.000 1.345 32 Y CB 0.834 38.831 38.460 -0.771 0.000 1.320 32 Y HN 0.608 nan 8.280 nan 0.000 0.518 33 D N 0.660 120.997 120.400 -0.105 0.000 2.168 33 D HA 0.384 5.024 4.640 -0.000 0.000 0.246 33 D C -1.717 174.625 176.300 0.070 0.000 1.050 33 D CA -0.452 53.432 54.000 -0.194 0.000 0.857 33 D CB 1.085 41.529 40.800 -0.593 0.000 1.169 33 D HN 0.337 nan 8.370 nan 0.000 0.453 34 L N 3.938 125.229 121.223 0.113 0.000 2.417 34 L HA 0.450 4.790 4.340 -0.000 0.000 0.259 34 L C -0.760 176.174 176.870 0.107 0.000 1.023 34 L CA -0.288 54.644 54.840 0.153 0.000 0.901 34 L CB -0.246 41.928 42.059 0.193 0.000 1.227 34 L HN 0.690 nan 8.230 nan 0.000 0.454 35 N N 3.810 122.570 118.700 0.101 0.000 2.738 35 N HA -0.180 4.560 4.740 -0.000 0.000 0.249 35 N C 0.950 176.526 175.510 0.111 0.000 1.047 35 N CA 0.846 53.953 53.050 0.094 0.000 0.707 35 N CB -1.048 37.474 38.487 0.059 0.000 0.937 35 N HN 1.155 nan 8.380 nan 0.000 0.545 36 G N -2.315 106.578 108.800 0.156 0.000 2.195 36 G HA2 -0.297 3.662 3.960 -0.000 0.000 0.246 36 G HA3 -0.297 3.662 3.960 -0.000 0.000 0.246 36 G C 0.005 174.984 174.900 0.132 0.000 0.984 36 G CA 0.348 45.553 45.100 0.175 0.000 0.633 36 G HN 0.536 nan 8.290 nan 0.000 0.525 37 S N 1.398 117.156 115.700 0.096 0.000 2.536 37 S HA 0.694 5.164 4.470 -0.000 0.000 0.298 37 S C -2.771 171.859 174.600 0.051 0.000 1.083 37 S CA -1.104 57.139 58.200 0.072 0.000 0.995 37 S CB 2.820 66.066 63.200 0.078 0.000 1.058 37 S HN 0.122 nan 8.310 nan 0.000 0.488 38 P HA 0.204 nan 4.420 nan 0.000 0.268 38 P C -1.427 175.904 177.300 0.050 0.000 1.205 38 P CA -0.026 63.062 63.100 -0.021 0.000 0.771 38 P CB 0.166 31.832 31.700 -0.057 0.000 0.858 39 Y N 3.039 123.290 120.300 -0.082 0.000 2.327 39 Y HA 0.354 4.904 4.550 -0.000 0.000 0.325 39 Y C -0.958 174.880 175.900 -0.103 0.000 0.999 39 Y CA -0.981 57.090 58.100 -0.050 0.000 1.195 39 Y CB 1.125 39.594 38.460 0.015 0.000 1.132 39 Y HN 0.014 nan 8.280 nan 0.000 0.455 40 V N 6.802 126.451 119.914 -0.441 0.000 2.415 40 V HA 0.309 4.429 4.120 -0.000 0.000 0.267 40 V C 1.017 176.932 176.094 -0.297 0.000 1.042 40 V CA 0.287 62.389 62.300 -0.329 0.000 1.000 40 V CB 0.185 31.830 31.823 -0.296 0.000 1.015 40 V HN 0.960 nan 8.190 nan 0.000 0.478 41 G N 3.715 112.460 108.800 -0.092 0.000 2.606 41 G HA2 0.290 4.250 3.960 -0.000 0.000 0.252 41 G HA3 0.290 4.250 3.960 -0.000 0.000 0.252 41 G C -0.131 174.703 174.900 -0.111 0.000 1.206 41 G CA -0.362 44.782 45.100 0.073 0.000 0.861 41 G HN 0.745 nan 8.290 nan 0.000 0.561 42 Q N -0.200 119.548 119.800 -0.087 0.000 2.361 42 Q HA -0.038 4.302 4.340 -0.000 0.000 0.276 42 Q C 0.296 175.910 176.000 -0.643 0.000 1.022 42 Q CA -0.062 55.576 55.803 -0.276 0.000 0.898 42 Q CB 0.274 28.927 28.738 -0.142 0.000 1.246 42 Q HN 0.637 nan 8.270 nan 0.000 0.410 43 N N 2.738 121.153 118.700 -0.476 0.000 2.401 43 N HA 0.018 4.758 4.740 -0.000 0.000 0.255 43 N C -1.101 174.112 175.510 -0.495 0.000 1.110 43 N CA -0.505 52.268 53.050 -0.462 0.000 0.949 43 N CB 0.418 38.745 38.487 -0.267 0.000 1.110 43 N HN 0.527 nan 8.380 nan 0.000 0.490 44 H N 3.402 122.326 119.070 -0.242 0.000 2.820 44 H HA 0.141 4.696 4.556 -0.000 0.000 0.278 44 H C 0.027 175.235 175.328 -0.200 0.000 1.142 44 H CA -0.435 55.449 56.048 -0.273 0.000 1.346 44 H CB 0.326 29.704 29.762 -0.639 0.000 1.438 44 H HN 0.286 nan 8.280 nan 0.000 0.473 45 V N 1.052 120.939 119.914 -0.044 0.000 2.617 45 V HA 0.386 4.506 4.120 -0.000 0.000 0.298 45 V C 0.903 176.963 176.094 -0.056 0.000 1.048 45 V CA -0.950 61.316 62.300 -0.057 0.000 0.964 45 V CB 1.801 33.610 31.823 -0.024 0.000 1.004 45 V HN 0.626 nan 8.190 nan 0.000 0.466 46 S N 2.564 118.188 115.700 -0.125 0.000 2.584 46 S HA 0.300 4.770 4.470 -0.000 0.000 0.270 46 S C 0.640 175.253 174.600 0.021 0.000 1.346 46 S CA -0.270 57.821 58.200 -0.182 0.000 1.018 46 S CB 0.207 63.284 63.200 -0.206 0.000 0.899 46 S HN 0.593 nan 8.310 nan 0.000 0.542 47 F N 2.136 122.028 119.950 -0.096 0.000 2.407 47 F HA 0.206 4.733 4.527 -0.000 0.000 0.299 47 F C 1.053 176.722 175.800 -0.219 0.000 1.097 47 F CA -0.107 57.833 58.000 -0.099 0.000 1.422 47 F CB -1.022 37.989 39.000 0.019 0.000 1.067 47 F HN 0.529 nan 8.300 nan 0.000 0.539 48 I N -3.004 117.482 120.570 -0.140 0.000 3.237 48 I HA 0.697 4.867 4.170 -0.000 0.000 0.308 48 I C 0.281 176.387 176.117 -0.018 0.000 1.093 48 I CA -0.824 60.339 61.300 -0.228 0.000 1.001 48 I CB 1.795 39.451 38.000 -0.574 0.000 1.245 48 I HN -0.126 nan 8.210 nan 0.000 0.485 49 T N -2.611 111.877 114.554 -0.109 0.000 2.718 49 T HA 0.714 5.064 4.350 -0.000 0.000 0.267 49 T C 0.659 175.175 174.700 -0.307 0.000 0.957 49 T CA -0.358 61.705 62.100 -0.062 0.000 1.025 49 T CB 0.937 69.776 68.868 -0.049 0.000 1.355 49 T HN 1.811 nan 8.240 nan 0.000 0.572 50 G N -0.249 108.413 108.800 -0.229 0.000 2.134 50 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.209 50 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.209 50 G C -0.257 174.407 174.900 -0.392 0.000 0.993 50 G CA -0.370 44.545 45.100 -0.308 0.000 0.669 50 G HN 0.623 nan 8.290 nan 0.000 0.519 51 F N 0.987 120.894 119.950 -0.072 0.000 2.378 51 F HA 0.635 5.161 4.527 -0.000 0.000 0.325 51 F C 1.104 176.803 175.800 -0.168 0.000 1.097 51 F CA -0.247 57.689 58.000 -0.107 0.000 1.079 51 F CB 1.381 40.344 39.000 -0.060 0.000 1.240 51 F HN -0.078 nan 8.300 nan 0.000 0.519 52 T N 3.748 118.242 114.554 -0.100 0.000 2.733 52 T HA 0.326 4.676 4.350 -0.000 0.000 0.294 52 T C -2.561 172.075 174.700 -0.105 0.000 0.956 52 T CA -1.378 60.595 62.100 -0.211 0.000 0.987 52 T CB 0.932 69.501 68.868 -0.498 0.000 0.920 52 T HN 0.131 nan 8.240 nan 0.000 0.470 53 P HA 0.391 nan 4.420 nan 0.000 0.275 53 P C -1.028 176.270 177.300 -0.004 0.000 1.227 53 P CA -0.432 62.656 63.100 -0.021 0.000 0.781 53 P CB 0.724 32.403 31.700 -0.035 0.000 0.906 54 V N 3.193 123.072 119.914 -0.058 0.000 2.686 54 V HA 0.397 4.517 4.120 -0.000 0.000 0.306 54 V C -0.270 175.726 176.094 -0.164 0.000 1.065 54 V CA -0.591 61.640 62.300 -0.115 0.000 0.894 54 V CB 2.159 33.777 31.823 -0.342 0.000 1.004 54 V HN 0.419 nan 8.190 nan 0.000 0.424 55 K N 4.979 125.308 120.400 -0.119 0.000 2.358 55 K HA 0.662 4.982 4.320 -0.000 0.000 0.260 55 K C -1.368 175.149 176.600 -0.139 0.000 0.956 55 K CA -0.565 55.633 56.287 -0.147 0.000 0.834 55 K CB 1.313 33.748 32.500 -0.108 0.000 1.102 55 K HN 0.666 nan 8.250 nan 0.000 0.431 56 I N 3.549 123.974 120.570 -0.242 0.000 2.337 56 I HA 0.138 4.307 4.170 -0.000 0.000 0.285 56 I C -0.529 175.390 176.117 -0.331 0.000 1.041 56 I CA -0.488 60.609 61.300 -0.339 0.000 1.199 56 I CB 1.733 39.418 38.000 -0.524 0.000 1.370 56 I HN 0.482 nan 8.210 nan 0.000 0.470 57 S N 7.330 122.906 115.700 -0.206 0.000 2.410 57 S HA 0.531 5.001 4.470 -0.000 0.000 0.304 57 S C -0.035 174.506 174.600 -0.097 0.000 1.095 57 S CA -0.580 57.538 58.200 -0.137 0.000 1.089 57 S CB 0.634 63.797 63.200 -0.061 0.000 0.968 57 S HN 0.362 nan 8.310 nan 0.000 0.480 58 L N 2.262 123.430 121.223 -0.091 0.000 2.379 58 L HA 0.394 4.734 4.340 -0.000 0.000 0.269 58 L C 0.527 177.451 176.870 0.090 0.000 1.084 58 L CA -0.785 54.058 54.840 0.005 0.000 0.802 58 L CB 0.591 42.662 42.059 0.019 0.000 1.175 58 L HN 0.457 nan 8.230 nan 0.000 0.448 59 D N 1.921 122.390 120.400 0.116 0.000 2.713 59 D HA 0.055 4.695 4.640 -0.000 0.000 0.229 59 D C -0.320 176.068 176.300 0.147 0.000 1.136 59 D CA -0.304 53.764 54.000 0.113 0.000 1.010 59 D CB -0.376 40.473 40.800 0.082 0.000 1.084 59 D HN 0.171 nan 8.370 nan 0.000 0.495 60 F N 2.789 122.765 119.950 0.042 0.000 2.529 60 F HA 0.237 4.764 4.527 -0.000 0.000 0.365 60 F C -1.147 174.688 175.800 0.058 0.000 1.102 60 F CA -1.496 56.541 58.000 0.061 0.000 1.271 60 F CB 1.005 40.030 39.000 0.043 0.000 1.120 60 F HN 0.203 nan 8.300 nan 0.000 0.579 61 P HA 0.039 nan 4.420 nan 0.000 0.267 61 P C 0.835 177.991 177.300 -0.239 0.000 1.289 61 P CA 0.606 63.112 63.100 -0.991 0.000 0.866 61 P CB 0.173 31.103 31.700 -1.284 0.000 1.309 62 S N -0.667 114.979 115.700 -0.090 0.000 2.423 62 S HA -0.082 4.388 4.470 -0.000 0.000 0.231 62 S C 0.878 175.542 174.600 0.107 0.000 1.014 62 S CA 0.265 58.484 58.200 0.031 0.000 0.965 62 S CB -0.499 62.709 63.200 0.013 0.000 0.785 62 S HN 0.327 nan 8.310 nan 0.000 0.495 63 E N 0.173 120.437 120.200 0.107 0.000 2.166 63 E HA 0.522 4.872 4.350 -0.000 0.000 0.275 63 E C -1.364 175.353 176.600 0.196 0.000 0.941 63 E CA -1.119 55.324 56.400 0.071 0.000 0.784 63 E CB 1.027 30.776 29.700 0.082 0.000 1.115 63 E HN 0.556 nan 8.360 nan 0.000 0.399 64 Y N 1.863 122.240 120.300 0.129 0.000 2.581 64 Y HA 0.441 4.991 4.550 -0.000 0.000 0.337 64 Y C -0.887 175.113 175.900 0.166 0.000 1.108 64 Y CA -1.567 56.625 58.100 0.153 0.000 1.033 64 Y CB 0.487 39.033 38.460 0.143 0.000 1.318 64 Y HN 0.231 nan 8.280 nan 0.000 0.459 65 I N 3.761 124.535 120.570 0.341 0.000 2.598 65 I HA 0.049 4.218 4.170 -0.000 0.000 0.284 65 I C 0.571 176.888 176.117 0.334 0.000 1.140 65 I CA 0.520 62.006 61.300 0.311 0.000 1.420 65 I CB 0.651 38.872 38.000 0.369 0.000 1.387 65 I HN 0.978 nan 8.210 nan 0.000 0.553 66 M N 3.901 123.639 119.600 0.230 0.000 2.379 66 M HA 0.197 4.677 4.480 -0.000 0.000 0.265 66 M C 0.350 176.762 176.300 0.186 0.000 1.095 66 M CA 0.391 55.818 55.300 0.212 0.000 1.075 66 M CB 0.834 33.505 32.600 0.118 0.000 1.443 66 M HN 0.615 nan 8.290 nan 0.000 0.519 67 E N 0.598 120.916 120.200 0.197 0.000 2.354 67 E HA 0.425 4.775 4.350 -0.000 0.000 0.283 67 E C -1.841 174.875 176.600 0.194 0.000 0.938 67 E CA -0.463 56.038 56.400 0.167 0.000 0.777 67 E CB 2.696 32.454 29.700 0.097 0.000 1.222 67 E HN -0.118 nan 8.360 nan 0.000 0.423 68 V N 3.194 123.225 119.914 0.195 0.000 2.495 68 V HA 0.633 4.753 4.120 -0.000 0.000 0.298 68 V C -0.301 175.818 176.094 0.042 0.000 1.031 68 V CA -0.329 62.069 62.300 0.163 0.000 0.871 68 V CB 1.429 33.487 31.823 0.393 0.000 0.988 68 V HN 0.757 nan 8.190 nan 0.000 0.432 69 S N 2.804 118.383 115.700 -0.201 0.000 2.651 69 S HA 1.043 5.512 4.470 -0.000 0.000 0.279 69 S C -0.296 173.816 174.600 -0.813 0.000 1.148 69 S CA -0.101 57.788 58.200 -0.517 0.000 0.837 69 S CB 2.439 65.418 63.200 -0.368 0.000 1.138 69 S HN 1.561 nan 8.310 nan 0.000 0.478 70 G N -0.477 107.538 108.800 -1.309 0.000 2.335 70 G HA2 0.500 4.460 3.960 -0.000 0.000 0.291 70 G HA3 0.500 4.460 3.960 -0.000 0.000 0.291 70 G C -2.563 171.846 174.900 -0.818 0.000 1.261 70 G CA -0.681 43.908 45.100 -0.851 0.000 0.871 70 G HN 0.704 nan 8.290 nan 0.000 0.491 71 Y N -0.215 120.028 120.300 -0.094 0.000 2.524 71 Y HA 0.686 5.235 4.550 -0.000 0.000 0.347 71 Y C 0.475 176.525 175.900 0.249 0.000 1.005 71 Y CA -0.187 57.966 58.100 0.088 0.000 1.025 71 Y CB 2.877 41.346 38.460 0.016 0.000 1.275 71 Y HN 0.796 nan 8.280 nan 0.000 0.460 72 T N -0.765 114.027 114.554 0.395 0.000 2.924 72 T HA 0.978 5.328 4.350 -0.000 0.000 0.291 72 T C -0.182 174.642 174.700 0.206 0.000 1.045 72 T CA -0.533 61.738 62.100 0.284 0.000 1.015 72 T CB 2.087 71.097 68.868 0.236 0.000 1.103 72 T HN 1.156 nan 8.240 nan 0.000 0.496 73 G N 0.961 109.849 108.800 0.146 0.000 2.322 73 G HA2 0.350 4.310 3.960 -0.000 0.000 0.295 73 G HA3 0.350 4.310 3.960 -0.000 0.000 0.295 73 G C -1.778 173.163 174.900 0.067 0.000 1.369 73 G CA -1.102 44.057 45.100 0.098 0.000 0.821 73 G HN 0.801 nan 8.290 nan 0.000 0.536 74 N N -0.811 117.914 118.700 0.041 0.000 2.525 74 N HA 0.478 5.218 4.740 -0.000 0.000 0.271 74 N C -0.752 174.740 175.510 -0.030 0.000 1.194 74 N CA 0.027 53.094 53.050 0.028 0.000 0.964 74 N CB 2.118 40.616 38.487 0.019 0.000 1.126 74 N HN 0.299 nan 8.380 nan 0.000 0.452 75 V N 1.492 121.380 119.914 -0.044 0.000 2.462 75 V HA 0.199 4.319 4.120 -0.000 0.000 0.288 75 V C 0.268 176.365 176.094 0.005 0.000 1.020 75 V CA -0.347 61.837 62.300 -0.193 0.000 0.857 75 V CB 0.803 32.232 31.823 -0.657 0.000 1.013 75 V HN 0.957 nan 8.190 nan 0.000 0.431 76 S N 3.853 119.572 115.700 0.032 0.000 3.790 76 S HA -0.217 4.252 4.470 -0.000 0.000 0.628 76 S C 1.525 176.145 174.600 0.034 0.000 2.348 76 S CA 1.294 59.551 58.200 0.095 0.000 3.927 76 S CB -1.278 62.071 63.200 0.248 0.000 0.236 76 S HN 1.389 nan 8.310 nan 0.000 0.953 77 G N -0.291 108.476 108.800 -0.054 0.000 2.880 77 G HA2 0.309 4.269 3.960 -0.000 0.000 0.209 77 G HA3 0.309 4.269 3.960 -0.000 0.000 0.209 77 G C -0.090 174.657 174.900 -0.255 0.000 1.157 77 G CA 0.350 45.325 45.100 -0.209 0.000 0.779 77 G HN 0.462 nan 8.290 nan 0.000 0.539 78 Y N -0.001 120.359 120.300 0.099 0.000 2.304 78 Y HA 0.448 4.998 4.550 -0.000 0.000 0.328 78 Y C 0.301 176.261 175.900 0.099 0.000 1.123 78 Y CA -0.885 57.288 58.100 0.121 0.000 1.218 78 Y CB 1.635 40.217 38.460 0.202 0.000 1.207 78 Y HN -0.228 nan 8.280 nan 0.000 0.495 79 V N 5.325 125.391 119.914 0.253 0.000 2.406 79 V HA 0.477 4.597 4.120 -0.000 0.000 0.272 79 V C 0.011 176.238 176.094 0.222 0.000 1.043 79 V CA -0.399 62.011 62.300 0.182 0.000 0.915 79 V CB 0.563 32.468 31.823 0.137 0.000 0.988 79 V HN 0.670 nan 8.190 nan 0.000 0.466 80 V N 3.356 123.383 119.914 0.188 0.000 3.165 80 V HA 0.663 4.783 4.120 -0.000 0.000 0.309 80 V C -0.519 175.685 176.094 0.183 0.000 1.267 80 V CA -0.944 61.477 62.300 0.201 0.000 1.067 80 V CB 2.150 34.110 31.823 0.228 0.000 1.082 80 V HN 0.314 nan 8.190 nan 0.000 0.451 81 V N 1.889 121.917 119.914 0.190 0.000 2.353 81 V HA 0.399 4.519 4.120 -0.000 0.000 0.264 81 V C 1.351 177.546 176.094 0.168 0.000 1.049 81 V CA -0.025 62.403 62.300 0.212 0.000 0.896 81 V CB 0.173 32.102 31.823 0.178 0.000 1.025 81 V HN 0.881 nan 8.190 nan 0.000 0.475 82 R N 2.205 122.809 120.500 0.174 0.000 2.161 82 R HA 0.135 4.475 4.340 -0.000 0.000 0.213 82 R C 0.789 177.169 176.300 0.133 0.000 1.055 82 R CA 0.584 56.755 56.100 0.117 0.000 0.996 82 R CB 0.343 30.693 30.300 0.084 0.000 0.901 82 R HN 0.606 nan 8.270 nan 0.000 0.456 83 S N -0.373 115.427 115.700 0.166 0.000 2.550 83 S HA 0.569 5.039 4.470 -0.000 0.000 0.270 83 S C -1.650 172.988 174.600 0.063 0.000 1.145 83 S CA -0.794 57.476 58.200 0.117 0.000 0.852 83 S CB 1.216 64.490 63.200 0.124 0.000 1.119 83 S HN 0.042 nan 8.310 nan 0.000 0.465 84 L N 2.239 123.454 121.223 -0.013 0.000 2.409 84 L HA 0.684 5.023 4.340 -0.000 0.000 0.262 84 L C -0.928 175.800 176.870 -0.237 0.000 0.992 84 L CA -0.579 54.164 54.840 -0.162 0.000 0.817 84 L CB 2.791 44.740 42.059 -0.184 0.000 1.350 84 L HN 0.689 nan 8.230 nan 0.000 0.411 85 T N 1.502 115.809 114.554 -0.413 0.000 2.921 85 T HA 0.602 4.952 4.350 -0.000 0.000 0.297 85 T C -1.173 173.298 174.700 -0.382 0.000 1.013 85 T CA -0.400 61.512 62.100 -0.313 0.000 0.990 85 T CB 1.180 69.917 68.868 -0.219 0.000 1.023 85 T HN 0.105 nan 8.240 nan 0.000 0.447 86 F N 2.333 122.379 119.950 0.160 0.000 2.449 86 F HA 0.557 5.084 4.527 -0.000 0.000 0.342 86 F C 0.394 176.337 175.800 0.239 0.000 1.127 86 F CA -0.947 57.188 58.000 0.225 0.000 0.975 86 F CB 1.698 40.853 39.000 0.259 0.000 1.146 86 F HN 0.225 nan 8.300 nan 0.000 0.444 87 K N 2.774 123.370 120.400 0.328 0.000 2.307 87 K HA 0.545 4.865 4.320 -0.000 0.000 0.263 87 K C -0.245 176.484 176.600 0.214 0.000 0.973 87 K CA -0.391 56.024 56.287 0.214 0.000 0.846 87 K CB 1.237 33.798 32.500 0.101 0.000 1.100 87 K HN 0.810 nan 8.250 nan 0.000 0.438 88 T N -0.356 114.311 114.554 0.189 0.000 2.889 88 T HA 0.191 4.541 4.350 -0.000 0.000 0.278 88 T C 1.060 175.731 174.700 -0.047 0.000 0.995 88 T CA -0.698 61.453 62.100 0.086 0.000 0.966 88 T CB 0.708 69.672 68.868 0.160 0.000 1.237 88 T HN 0.652 nan 8.240 nan 0.000 0.591 89 N N -0.216 118.355 118.700 -0.215 0.000 2.521 89 N HA 0.020 4.760 4.740 -0.000 0.000 0.188 89 N C 0.883 176.327 175.510 -0.109 0.000 1.146 89 N CA 0.249 53.169 53.050 -0.215 0.000 0.893 89 N CB -0.039 38.197 38.487 -0.417 0.000 0.975 89 N HN 0.640 nan 8.380 nan 0.000 0.451 90 K N -0.544 119.819 120.400 -0.061 0.000 2.443 90 K HA 0.241 4.561 4.320 -0.000 0.000 0.200 90 K C 0.058 176.629 176.600 -0.048 0.000 1.278 90 K CA 0.403 56.671 56.287 -0.032 0.000 0.925 90 K CB 0.973 33.475 32.500 0.002 0.000 1.225 90 K HN 0.052 nan 8.250 nan 0.000 0.514 91 K N 0.032 120.397 120.400 -0.060 0.000 2.533 91 K HA 0.328 4.648 4.320 -0.000 0.000 0.284 91 K C -1.269 175.196 176.600 -0.224 0.000 1.025 91 K CA -0.718 55.444 56.287 -0.208 0.000 0.900 91 K CB 2.125 34.364 32.500 -0.435 0.000 1.519 91 K HN -0.269 nan 8.250 nan 0.000 0.432 92 T N 1.545 115.905 114.554 -0.324 0.000 2.786 92 T HA 0.431 4.780 4.350 -0.000 0.000 0.283 92 T C -1.453 173.061 174.700 -0.310 0.000 0.992 92 T CA -0.528 61.462 62.100 -0.183 0.000 0.954 92 T CB 0.131 68.931 68.868 -0.114 0.000 0.934 92 T HN 0.274 nan 8.240 nan 0.000 0.440 93 Y N 2.060 122.404 120.300 0.072 0.000 2.342 93 Y HA 0.628 5.177 4.550 -0.000 0.000 0.338 93 Y C 1.016 176.820 175.900 -0.161 0.000 0.965 93 Y CA -0.092 58.063 58.100 0.093 0.000 1.159 93 Y CB 1.386 40.028 38.460 0.304 0.000 1.157 93 Y HN 1.074 nan 8.280 nan 0.000 0.486 94 G N 3.501 112.007 108.800 -0.491 0.000 2.362 94 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.517 94 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.517 94 G C -3.028 171.566 174.900 -0.511 0.000 1.256 94 G CA -1.362 43.094 45.100 -1.073 0.000 1.027 94 G HN 0.480 nan 8.290 nan 0.000 0.491 95 P HA 0.526 nan 4.420 nan 0.000 0.274 95 P C -1.529 175.413 177.300 -0.597 0.000 1.231 95 P CA 0.027 62.861 63.100 -0.443 0.000 0.790 95 P CB 0.496 32.077 31.700 -0.199 0.000 0.951 96 Y N 0.352 120.495 120.300 -0.261 0.000 2.328 96 Y HA 0.566 5.116 4.550 -0.000 0.000 0.333 96 Y C 1.189 176.860 175.900 -0.382 0.000 0.958 96 Y CA 0.305 58.029 58.100 -0.626 0.000 1.167 96 Y CB 1.554 39.578 38.460 -0.726 0.000 1.151 96 Y HN 0.942 nan 8.280 nan 0.000 0.470 97 G N 0.257 109.014 108.800 -0.071 0.000 2.466 97 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.316 97 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.316 97 G C -1.595 173.356 174.900 0.086 0.000 1.270 97 G CA -1.017 44.195 45.100 0.188 0.000 0.982 97 G HN 0.461 nan 8.290 nan 0.000 0.506 98 V N 1.643 121.593 119.914 0.060 0.000 2.421 98 V HA 0.394 4.514 4.120 -0.000 0.000 0.271 98 V C 1.565 177.575 176.094 -0.140 0.000 1.031 98 V CA 0.970 63.251 62.300 -0.033 0.000 1.032 98 V CB 0.576 32.376 31.823 -0.039 0.000 1.009 98 V HN 1.361 nan 8.190 nan 0.000 0.477 99 T N 0.923 115.329 114.554 -0.247 0.000 3.607 99 T HA 0.323 4.673 4.350 -0.000 0.000 0.225 99 T C 0.223 174.322 174.700 -1.001 0.000 0.904 99 T CA -0.150 61.611 62.100 -0.564 0.000 0.962 99 T CB -0.010 68.675 68.868 -0.306 0.000 1.221 99 T HN 0.534 nan 8.240 nan 0.000 0.641 100 S N -0.496 114.703 115.700 -0.835 0.000 2.618 100 S HA 0.856 5.326 4.470 -0.000 0.000 0.277 100 S C 0.208 174.644 174.600 -0.273 0.000 1.138 100 S CA 0.418 58.277 58.200 -0.568 0.000 0.844 100 S CB 1.318 64.368 63.200 -0.251 0.000 1.127 100 S HN 1.356 nan 8.310 nan 0.000 0.474 101 G N 1.369 110.159 108.800 -0.017 0.000 2.358 101 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.198 101 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.198 101 G C -0.795 174.287 174.900 0.303 0.000 1.220 101 G CA -0.166 45.026 45.100 0.154 0.000 1.187 101 G HN 1.068 nan 8.290 nan 0.000 0.544 102 T N 4.547 119.272 114.554 0.285 0.000 2.733 102 T HA 0.629 4.979 4.350 -0.000 0.000 0.294 102 T C -2.136 172.649 174.700 0.143 0.000 0.956 102 T CA -0.430 61.791 62.100 0.203 0.000 0.987 102 T CB 1.926 70.879 68.868 0.140 0.000 0.920 102 T HN 0.575 nan 8.240 nan 0.000 0.470 103 P HA 0.474 nan 4.420 nan 0.000 0.276 103 P C -1.025 176.192 177.300 -0.138 0.000 1.244 103 P CA -0.521 62.282 63.100 -0.494 0.000 0.801 103 P CB 0.662 32.024 31.700 -0.563 0.000 1.006 104 F N -0.762 119.033 119.950 -0.260 0.000 2.654 104 F HA 0.678 5.205 4.527 -0.000 0.000 0.308 104 F C -1.613 174.118 175.800 -0.115 0.000 1.108 104 F CA -1.144 56.780 58.000 -0.125 0.000 0.957 104 F CB 1.408 40.374 39.000 -0.057 0.000 1.309 104 F HN 0.517 nan 8.300 nan 0.000 0.446 105 N N 1.791 120.558 118.700 0.110 0.000 2.446 105 N HA 0.587 5.326 4.740 -0.000 0.000 0.272 105 N C -2.598 172.992 175.510 0.132 0.000 1.127 105 N CA -1.061 51.999 53.050 0.017 0.000 0.896 105 N CB 2.439 40.867 38.487 -0.098 0.000 1.658 105 N HN 0.969 nan 8.380 nan 0.000 0.483 106 L N 1.521 122.832 121.223 0.147 0.000 2.417 106 L HA 0.669 5.009 4.340 -0.000 0.000 0.259 106 L C -2.962 173.977 176.870 0.114 0.000 1.023 106 L CA -1.525 53.395 54.840 0.133 0.000 0.901 106 L CB 1.286 43.444 42.059 0.164 0.000 1.227 106 L HN 0.538 nan 8.230 nan 0.000 0.454 107 P HA 0.397 nan 4.420 nan 0.000 0.284 107 P C -1.090 176.263 177.300 0.088 0.000 1.253 107 P CA -0.284 62.865 63.100 0.081 0.000 0.800 107 P CB 1.145 32.878 31.700 0.054 0.000 0.961 108 I N 3.056 123.691 120.570 0.108 0.000 2.382 108 I HA 0.217 4.387 4.170 -0.000 0.000 0.286 108 I C 1.218 177.398 176.117 0.105 0.000 1.002 108 I CA -0.287 61.078 61.300 0.108 0.000 1.135 108 I CB 1.237 39.320 38.000 0.139 0.000 1.288 108 I HN 0.445 nan 8.210 nan 0.000 0.448 109 E N 3.509 123.755 120.200 0.078 0.000 2.122 109 E HA -0.045 4.304 4.350 -0.000 0.000 0.190 109 E C 0.166 176.810 176.600 0.072 0.000 0.977 109 E CA 0.800 57.243 56.400 0.071 0.000 0.820 109 E CB 0.363 30.092 29.700 0.049 0.000 0.770 109 E HN 0.499 nan 8.360 nan 0.000 0.462 110 N N -0.803 117.932 118.700 0.059 0.000 2.478 110 N HA 0.397 5.137 4.740 -0.000 0.000 0.291 110 N C -0.969 174.560 175.510 0.033 0.000 1.090 110 N CA 0.447 53.522 53.050 0.041 0.000 0.911 110 N CB 1.942 40.445 38.487 0.026 0.000 1.546 110 N HN 0.169 nan 8.380 nan 0.000 0.500 111 G N 0.794 109.603 108.800 0.016 0.000 2.354 111 G HA2 0.185 4.145 3.960 -0.000 0.000 0.582 111 G HA3 0.185 4.145 3.960 -0.000 0.000 0.582 111 G C -2.156 172.755 174.900 0.020 0.000 1.316 111 G CA -0.804 44.304 45.100 0.014 0.000 0.995 111 G HN 0.540 nan 8.290 nan 0.000 0.573 112 L N -0.638 120.607 121.223 0.037 0.000 2.424 112 L HA 0.638 4.978 4.340 -0.000 0.000 0.258 112 L C -0.098 176.835 176.870 0.104 0.000 0.995 112 L CA -1.038 53.845 54.840 0.073 0.000 0.821 112 L CB 2.422 44.506 42.059 0.041 0.000 1.383 112 L HN 0.567 nan 8.230 nan 0.000 0.410 113 I N 2.083 122.739 120.570 0.142 0.000 2.371 113 I HA 0.134 4.304 4.170 -0.000 0.000 0.290 113 I C 0.717 176.915 176.117 0.135 0.000 1.028 113 I CA -0.237 61.128 61.300 0.109 0.000 1.345 113 I CB 1.375 39.443 38.000 0.115 0.000 1.407 113 I HN 0.435 nan 8.210 nan 0.000 0.501 114 V N 2.363 122.356 119.914 0.131 0.000 3.159 114 V HA 0.712 4.832 4.120 -0.000 0.000 0.333 114 V C 0.301 176.516 176.094 0.201 0.000 1.424 114 V CA -0.042 62.369 62.300 0.185 0.000 1.125 114 V CB -0.061 31.835 31.823 0.121 0.000 1.075 114 V HN 0.858 nan 8.190 nan 0.000 0.482 115 G N -0.315 108.594 108.800 0.182 0.000 2.387 115 G HA2 0.580 4.540 3.960 -0.000 0.000 0.294 115 G HA3 0.580 4.540 3.960 -0.000 0.000 0.294 115 G C -1.947 173.097 174.900 0.240 0.000 1.509 115 G CA -0.578 44.663 45.100 0.235 0.000 0.806 115 G HN 0.082 nan 8.290 nan 0.000 0.546 116 F N 0.259 120.624 119.950 0.692 0.000 2.599 116 F HA 0.787 5.314 4.527 -0.000 0.000 0.311 116 F C 0.289 176.439 175.800 0.584 0.000 1.076 116 F CA -0.642 57.777 58.000 0.698 0.000 0.937 116 F CB 3.076 42.591 39.000 0.858 0.000 1.282 116 F HN 0.718 nan 8.300 nan 0.000 0.460 117 K N 0.793 121.470 120.400 0.463 0.000 2.556 117 K HA 0.967 5.287 4.320 -0.000 0.000 0.274 117 K C -0.852 175.424 176.600 -0.541 0.000 0.966 117 K CA -1.002 55.195 56.287 -0.150 0.000 0.865 117 K CB 2.644 35.168 32.500 0.041 0.000 1.444 117 K HN 0.884 nan 8.250 nan 0.000 0.433 118 G N -0.037 108.035 108.800 -1.215 0.000 2.452 118 G HA2 0.365 4.324 3.960 -0.000 0.000 0.224 118 G HA3 0.365 4.324 3.960 -0.000 0.000 0.224 118 G C -1.667 172.668 174.900 -0.941 0.000 1.208 118 G CA -0.136 44.479 45.100 -0.808 0.000 0.946 118 G HN 0.771 nan 8.290 nan 0.000 0.481 119 S N -0.956 114.286 115.700 -0.764 0.000 2.543 119 S HA 0.737 5.207 4.470 -0.000 0.000 0.271 119 S C -1.573 172.894 174.600 -0.222 0.000 1.148 119 S CA -0.621 57.292 58.200 -0.478 0.000 0.914 119 S CB 1.105 63.802 63.200 -0.839 0.000 1.096 119 S HN 0.796 nan 8.310 nan 0.000 0.471 120 I N 3.791 124.302 120.570 -0.099 0.000 2.534 120 I HA 0.543 4.712 4.170 -0.000 0.000 0.288 120 I C 0.774 176.595 176.117 -0.495 0.000 1.077 120 I CA -0.674 60.504 61.300 -0.204 0.000 1.051 120 I CB 2.073 39.990 38.000 -0.139 0.000 1.234 120 I HN 0.801 nan 8.210 nan 0.000 0.425 121 G N 3.310 111.724 108.800 -0.643 0.000 3.110 121 G HA2 0.082 4.042 3.960 -0.000 0.000 0.207 121 G HA3 0.082 4.042 3.960 -0.000 0.000 0.207 121 G C 0.355 174.636 174.900 -1.031 0.000 1.841 121 G CA 0.380 44.730 45.100 -1.250 0.000 0.751 121 G HN 0.412 nan 8.290 nan 0.000 0.771 122 Y N -0.363 119.405 120.300 -0.885 0.000 2.314 122 Y HA 0.218 4.768 4.550 -0.000 0.000 0.293 122 Y C 0.822 176.047 175.900 -1.124 0.000 1.129 122 Y CA -0.285 57.183 58.100 -1.053 0.000 1.201 122 Y CB 0.140 37.590 38.460 -1.683 0.000 0.999 122 Y HN 0.173 nan 8.280 nan 0.000 0.541 123 W N -1.770 119.546 121.300 0.026 0.000 3.040 123 W HA 0.357 5.016 4.660 -0.000 0.000 0.344 123 W C -1.029 175.427 176.519 -0.105 0.000 1.201 123 W CA -1.752 55.584 57.345 -0.016 0.000 1.119 123 W CB 0.622 30.140 29.460 0.096 0.000 1.478 123 W HN -0.472 nan 8.180 nan 0.000 0.586 124 L N 3.003 124.312 121.223 0.143 0.000 2.485 124 L HA 0.072 4.412 4.340 -0.000 0.000 0.279 124 L C 1.058 177.972 176.870 0.073 0.000 1.124 124 L CA 0.871 55.726 54.840 0.025 0.000 0.888 124 L CB -0.335 41.703 42.059 -0.034 0.000 1.217 124 L HN 0.239 nan 8.230 nan 0.000 0.464 125 D N 4.409 124.802 120.400 -0.012 0.000 2.097 125 D HA -0.095 4.545 4.640 -0.000 0.000 0.197 125 D C -0.272 176.133 176.300 0.174 0.000 0.984 125 D CA 1.906 55.943 54.000 0.061 0.000 0.826 125 D CB 0.043 40.826 40.800 -0.028 0.000 0.973 125 D HN 0.625 nan 8.370 nan 0.000 0.460 126 Y N -1.563 118.801 120.300 0.106 0.000 2.702 126 Y HA 0.460 5.010 4.550 -0.000 0.000 0.336 126 Y C -1.596 174.416 175.900 0.186 0.000 1.203 126 Y CA -2.126 56.044 58.100 0.117 0.000 1.072 126 Y CB 0.441 38.908 38.460 0.012 0.000 1.327 126 Y HN -0.133 nan 8.280 nan 0.000 0.456 127 F N -0.914 119.108 119.950 0.119 0.000 2.693 127 F HA 0.919 5.446 4.527 -0.000 0.000 0.309 127 F C -1.537 174.297 175.800 0.056 0.000 1.129 127 F CA -1.308 56.715 58.000 0.039 0.000 0.948 127 F CB 1.613 40.608 39.000 -0.009 0.000 1.315 127 F HN 0.602 nan 8.300 nan 0.000 0.447 128 S N 1.980 117.608 115.700 -0.119 0.000 2.632 128 S HA 0.850 5.319 4.470 -0.000 0.000 0.289 128 S C -1.078 173.490 174.600 -0.054 0.000 1.115 128 S CA -0.940 57.100 58.200 -0.266 0.000 0.889 128 S CB 1.997 65.070 63.200 -0.212 0.000 1.116 128 S HN 0.693 nan 8.310 nan 0.000 0.486 129 M N 1.656 121.171 119.600 -0.141 0.000 2.457 129 M HA 0.463 4.943 4.480 -0.000 0.000 0.300 129 M C -1.812 174.431 176.300 -0.095 0.000 1.141 129 M CA -0.507 54.741 55.300 -0.086 0.000 0.901 129 M CB 1.731 34.280 32.600 -0.085 0.000 1.687 129 M HN 0.590 nan 8.290 nan 0.000 0.449 130 Y N 2.769 123.003 120.300 -0.110 0.000 2.304 130 Y HA 0.583 5.133 4.550 -0.000 0.000 0.328 130 Y C -0.308 175.562 175.900 -0.049 0.000 1.123 130 Y CA -0.212 57.852 58.100 -0.060 0.000 1.218 130 Y CB 0.774 39.213 38.460 -0.034 0.000 1.207 130 Y HN 0.456 nan 8.280 nan 0.000 0.495 131 L N 2.492 123.773 121.223 0.098 0.000 2.362 131 L HA 0.728 5.067 4.340 -0.000 0.000 0.271 131 L C -0.251 176.657 176.870 0.062 0.000 1.002 131 L CA -0.681 54.199 54.840 0.067 0.000 0.818 131 L CB 2.175 44.252 42.059 0.031 0.000 1.298 131 L HN 0.598 nan 8.230 nan 0.000 0.420 132 S N 1.206 116.939 115.700 0.054 0.000 2.596 132 S HA 0.677 5.146 4.470 -0.000 0.000 0.270 132 S C -0.858 173.755 174.600 0.023 0.000 1.155 132 S CA -0.585 57.636 58.200 0.037 0.000 0.827 132 S CB 1.433 64.657 63.200 0.039 0.000 1.130 132 S HN 0.470 nan 8.310 nan 0.000 0.467 133 L N 0.000 121.229 121.223 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 54.839 54.840 -0.002 0.000 0.813 133 L CB 0.000 42.057 42.059 -0.003 0.000 0.961 133 L HN 0.000 nan 8.230 nan 0.000 0.502