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 1c3k_1_A DATA FIRST_RESID 5 DATA SEQUENCE DIAVQAGPWG GNGGKRWLQT AHGGKITSII IKGGTCIFSI QFVYKDKDNI DATA SEQUENCE EYHSGKFGVL GDKAETITFA EDEDITAISG TFGAYYHMTV VTSLTFQTNK DATA SEQUENCE KVYGPFGTVA SSSFSLPLTK GKFAGFFGNS GDVLDSIGGV VVP 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.191 176.300 -0.181 0.000 2.045 5 D CA 0.000 53.913 54.000 -0.144 0.000 0.868 5 D CB 0.000 40.707 40.800 -0.154 0.000 0.688 6 I N -2.082 118.377 120.570 -0.185 0.000 3.889 6 I HA 0.721 4.890 4.170 -0.001 0.000 0.332 6 I C 1.559 177.540 176.117 -0.227 0.000 1.493 6 I CA -0.222 60.942 61.300 -0.226 0.000 1.158 6 I CB 0.698 38.560 38.000 -0.230 0.000 1.117 6 I HN -0.001 nan 8.210 nan 0.000 0.411 7 A N 1.011 123.720 122.820 -0.185 0.000 1.968 7 A HA 0.187 4.506 4.320 -0.001 0.000 0.217 7 A C 1.094 178.565 177.584 -0.187 0.000 1.169 7 A CA 0.923 52.859 52.037 -0.169 0.000 0.638 7 A CB -0.160 18.762 19.000 -0.130 0.000 0.812 7 A HN 0.320 nan 8.150 nan 0.000 0.446 8 V N 1.266 121.063 119.914 -0.196 0.000 2.350 8 V HA 0.289 4.409 4.120 -0.001 0.000 0.285 8 V C -0.873 175.080 176.094 -0.235 0.000 1.014 8 V CA -0.459 61.727 62.300 -0.191 0.000 0.831 8 V CB 1.071 32.807 31.823 -0.144 0.000 1.000 8 V HN 0.501 nan 8.190 nan 0.000 0.433 9 Q N 3.548 123.161 119.800 -0.311 0.000 2.357 9 Q HA 0.710 5.050 4.340 -0.001 0.000 0.266 9 Q C -0.273 175.630 176.000 -0.162 0.000 1.021 9 Q CA -0.410 55.128 55.803 -0.442 0.000 0.784 9 Q CB 2.411 30.466 28.738 -1.138 0.000 1.243 9 Q HN 0.840 nan 8.270 nan 0.000 0.465 10 A N 2.311 125.187 122.820 0.093 0.000 2.274 10 A HA 0.854 5.173 4.320 -0.001 0.000 0.309 10 A C 0.616 178.192 177.584 -0.013 0.000 1.226 10 A CA 0.517 52.611 52.037 0.094 0.000 0.853 10 A CB 0.442 19.562 19.000 0.201 0.000 1.146 10 A HN 0.900 nan 8.150 nan 0.000 0.518 11 G N 2.677 111.165 108.800 -0.520 0.000 2.445 11 G HA2 -0.035 3.925 3.960 -0.001 0.000 0.212 11 G HA3 -0.035 3.925 3.960 -0.001 0.000 0.212 11 G C -2.779 171.761 174.900 -0.601 0.000 1.217 11 G CA -0.188 44.055 45.100 -1.428 0.000 1.002 11 G HN 0.911 nan 8.290 nan 0.000 0.574 12 P HA 0.479 nan 4.420 nan 0.000 0.282 12 P C -0.769 175.912 177.300 -1.032 0.000 1.287 12 P CA -0.348 62.202 63.100 -0.916 0.000 0.792 12 P CB 0.791 32.008 31.700 -0.805 0.000 1.163 13 W N -1.203 119.700 121.300 -0.663 0.000 2.785 13 W HA 0.508 5.167 4.660 -0.001 0.000 0.333 13 W C 0.387 176.442 176.519 -0.773 0.000 1.062 13 W CA 0.185 57.036 57.345 -0.822 0.000 1.233 13 W CB 2.096 30.804 29.460 -1.253 0.000 1.413 13 W HN 0.895 nan 8.180 nan 0.000 0.489 14 G N 0.814 109.143 108.800 -0.785 0.000 2.236 14 G HA2 0.229 4.188 3.960 -0.001 0.000 0.231 14 G HA3 0.229 4.188 3.960 -0.001 0.000 0.231 14 G C -0.569 174.103 174.900 -0.381 0.000 1.334 14 G CA -0.358 44.430 45.100 -0.519 0.000 1.137 14 G HN 0.738 nan 8.290 nan 0.000 0.482 15 G N -1.125 107.601 108.800 -0.123 0.000 2.531 15 G HA2 0.507 4.466 3.960 -0.001 0.000 0.313 15 G HA3 0.507 4.466 3.960 -0.001 0.000 0.313 15 G C 0.264 175.131 174.900 -0.054 0.000 1.238 15 G CA 0.051 45.121 45.100 -0.051 0.000 0.994 15 G HN 0.573 nan 8.290 nan 0.000 0.493 16 N N -0.372 118.317 118.700 -0.018 0.000 2.230 16 N HA 0.107 4.846 4.740 -0.001 0.000 0.202 16 N C 1.128 176.651 175.510 0.022 0.000 1.119 16 N CA 0.059 53.099 53.050 -0.016 0.000 0.851 16 N CB 1.011 39.487 38.487 -0.019 0.000 0.990 16 N HN 0.518 nan 8.380 nan 0.000 0.497 17 G N -0.451 108.379 108.800 0.051 0.000 2.588 17 G HA2 0.471 4.430 3.960 -0.001 0.000 0.278 17 G HA3 0.471 4.430 3.960 -0.001 0.000 0.278 17 G C 0.652 175.604 174.900 0.087 0.000 1.307 17 G CA 0.338 45.482 45.100 0.074 0.000 1.016 17 G HN 0.306 nan 8.290 nan 0.000 0.503 18 G N -0.953 107.908 108.800 0.101 0.000 2.698 18 G HA2 -0.160 3.799 3.960 -0.001 0.000 0.233 18 G HA3 -0.160 3.799 3.960 -0.001 0.000 0.233 18 G C -0.303 174.669 174.900 0.121 0.000 1.352 18 G CA 0.256 45.430 45.100 0.124 0.000 0.879 18 G HN 0.779 nan 8.290 nan 0.000 0.567 19 K N -0.303 120.196 120.400 0.164 0.000 2.259 19 K HA 0.593 4.912 4.320 -0.001 0.000 0.249 19 K C 0.194 176.918 176.600 0.207 0.000 0.942 19 K CA -1.076 55.306 56.287 0.157 0.000 0.816 19 K CB 1.897 34.492 32.500 0.158 0.000 1.155 19 K HN 0.603 nan 8.250 nan 0.000 0.428 20 R N 3.018 123.594 120.500 0.126 0.000 2.489 20 R HA 0.090 4.429 4.340 -0.001 0.000 0.287 20 R C -1.009 175.379 176.300 0.146 0.000 1.053 20 R CA 0.133 56.270 56.100 0.061 0.000 1.036 20 R CB 0.313 30.619 30.300 0.010 0.000 0.966 20 R HN 0.671 nan 8.270 nan 0.000 0.432 21 W N 4.950 126.267 121.300 0.028 0.000 2.975 21 W HA 0.673 5.332 4.660 -0.001 0.000 0.342 21 W C -1.937 174.524 176.519 -0.097 0.000 1.168 21 W CA -1.418 55.903 57.345 -0.041 0.000 1.141 21 W CB 0.803 30.164 29.460 -0.166 0.000 1.445 21 W HN 0.527 nan 8.180 nan 0.000 0.560 22 L N 1.889 123.163 121.223 0.085 0.000 2.505 22 L HA 0.442 4.781 4.340 -0.001 0.000 0.259 22 L C -1.647 175.303 176.870 0.133 0.000 0.952 22 L CA -0.327 54.486 54.840 -0.044 0.000 0.840 22 L CB 2.370 44.373 42.059 -0.093 0.000 1.358 22 L HN 0.537 nan 8.230 nan 0.000 0.409 23 Q N 2.479 122.330 119.800 0.084 0.000 2.263 23 Q HA 0.612 4.952 4.340 -0.001 0.000 0.266 23 Q C -1.156 174.702 176.000 -0.237 0.000 1.002 23 Q CA -0.305 55.519 55.803 0.035 0.000 0.790 23 Q CB 2.092 30.989 28.738 0.266 0.000 1.272 23 Q HN 0.766 nan 8.270 nan 0.000 0.435 24 T N -0.684 113.628 114.554 -0.404 0.000 2.905 24 T HA 0.854 5.203 4.350 -0.001 0.000 0.283 24 T C 0.324 174.604 174.700 -0.701 0.000 1.031 24 T CA -0.285 61.516 62.100 -0.499 0.000 1.002 24 T CB 1.427 69.993 68.868 -0.503 0.000 1.200 24 T HN 0.510 nan 8.240 nan 0.000 0.560 25 A N -0.914 121.614 122.820 -0.488 0.000 2.379 25 A HA 0.331 4.650 4.320 -0.001 0.000 0.236 25 A C 0.366 177.885 177.584 -0.108 0.000 1.272 25 A CA -0.093 51.735 52.037 -0.348 0.000 0.886 25 A CB -1.382 17.610 19.000 -0.013 0.000 0.962 25 A HN 1.092 nan 8.150 nan 0.000 0.504 26 H N -1.436 117.490 119.070 -0.241 0.000 2.527 26 H HA -0.181 4.374 4.556 -0.001 0.000 0.321 26 H C 1.467 176.763 175.328 -0.053 0.000 1.092 26 H CA 1.209 57.177 56.048 -0.132 0.000 1.118 26 H CB -1.423 28.261 29.762 -0.129 0.000 1.536 26 H HN 1.214 nan 8.280 nan 0.000 0.407 27 G N -2.367 106.431 108.800 -0.003 0.000 2.241 27 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.244 27 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.244 27 G C 0.986 175.914 174.900 0.047 0.000 0.998 27 G CA 0.357 45.469 45.100 0.020 0.000 0.621 27 G HN 1.017 nan 8.290 nan 0.000 0.519 28 G N -0.313 108.537 108.800 0.083 0.000 3.182 28 G HA2 0.600 4.559 3.960 -0.001 0.000 0.167 28 G HA3 0.600 4.559 3.960 -0.001 0.000 0.167 28 G C -0.014 174.948 174.900 0.103 0.000 1.537 28 G CA 0.488 45.658 45.100 0.117 0.000 1.046 28 G HN 0.684 nan 8.290 nan 0.000 0.580 29 K N -0.661 119.832 120.400 0.155 0.000 2.464 29 K HA 0.453 4.772 4.320 -0.001 0.000 0.253 29 K C -0.879 175.859 176.600 0.229 0.000 0.933 29 K CA -0.801 55.580 56.287 0.155 0.000 0.801 29 K CB 1.806 34.393 32.500 0.145 0.000 1.271 29 K HN 0.130 nan 8.250 nan 0.000 0.430 30 I N 4.166 124.876 120.570 0.232 0.000 2.471 30 I HA 0.013 4.182 4.170 -0.001 0.000 0.286 30 I C 1.391 177.743 176.117 0.391 0.000 1.079 30 I CA 0.405 61.901 61.300 0.327 0.000 1.398 30 I CB 0.819 39.038 38.000 0.366 0.000 1.403 30 I HN 0.927 nan 8.210 nan 0.000 0.530 31 T N 0.880 115.615 114.554 0.301 0.000 3.000 31 T HA 0.207 4.556 4.350 -0.001 0.000 0.248 31 T C 0.701 175.348 174.700 -0.088 0.000 1.034 31 T CA -0.084 62.143 62.100 0.213 0.000 1.060 31 T CB 0.417 69.355 68.868 0.117 0.000 0.983 31 T HN 0.427 nan 8.240 nan 0.000 0.482 32 S N 0.251 115.865 115.700 -0.143 0.000 2.546 32 S HA 0.713 5.182 4.470 -0.001 0.000 0.274 32 S C -1.342 173.081 174.600 -0.295 0.000 1.121 32 S CA -0.869 57.096 58.200 -0.392 0.000 0.887 32 S CB 1.828 64.856 63.200 -0.288 0.000 1.094 32 S HN 0.367 nan 8.310 nan 0.000 0.474 33 I N 2.531 122.804 120.570 -0.496 0.000 2.466 33 I HA 0.484 4.653 4.170 -0.001 0.000 0.289 33 I C -1.200 174.614 176.117 -0.506 0.000 1.026 33 I CA -0.583 60.419 61.300 -0.496 0.000 1.078 33 I CB 1.587 39.191 38.000 -0.660 0.000 1.249 33 I HN 0.466 nan 8.210 nan 0.000 0.429 34 I N 7.252 127.546 120.570 -0.461 0.000 2.355 34 I HA 0.455 4.625 4.170 -0.001 0.000 0.288 34 I C -0.518 175.370 176.117 -0.381 0.000 0.999 34 I CA -0.301 60.781 61.300 -0.364 0.000 1.163 34 I CB 1.348 39.197 38.000 -0.251 0.000 1.316 34 I HN 0.355 nan 8.210 nan 0.000 0.454 35 I N 6.453 126.797 120.570 -0.376 0.000 2.465 35 I HA 0.367 4.536 4.170 -0.001 0.000 0.291 35 I C -0.304 175.718 176.117 -0.159 0.000 1.014 35 I CA -0.734 60.381 61.300 -0.309 0.000 1.093 35 I CB 1.695 39.417 38.000 -0.463 0.000 1.267 35 I HN 0.408 nan 8.210 nan 0.000 0.431 36 K N 5.023 125.387 120.400 -0.061 0.000 2.347 36 K HA 0.575 4.895 4.320 -0.001 0.000 0.262 36 K C -0.214 176.479 176.600 0.154 0.000 1.052 36 K CA -0.363 55.964 56.287 0.066 0.000 0.946 36 K CB 1.778 34.335 32.500 0.094 0.000 1.220 36 K HN 0.842 nan 8.250 nan 0.000 0.450 37 G N 0.947 109.835 108.800 0.148 0.000 2.524 37 G HA2 0.691 4.650 3.960 -0.001 0.000 0.310 37 G HA3 0.691 4.650 3.960 -0.001 0.000 0.310 37 G C -0.338 174.654 174.900 0.153 0.000 1.279 37 G CA -0.506 44.634 45.100 0.067 0.000 0.974 37 G HN 0.598 nan 8.290 nan 0.000 0.484 38 G N -0.339 108.467 108.800 0.011 0.000 3.508 38 G HA2 0.394 4.353 3.960 -0.001 0.000 0.172 38 G HA3 0.394 4.353 3.960 -0.001 0.000 0.172 38 G C 1.448 176.359 174.900 0.018 0.000 1.231 38 G CA 1.161 46.383 45.100 0.204 0.000 1.218 38 G HN 1.116 nan 8.290 nan 0.000 0.709 39 T N -1.469 113.146 114.554 0.101 0.000 2.833 39 T HA 0.018 4.368 4.350 -0.001 0.000 0.269 39 T C 1.228 175.842 174.700 -0.142 0.000 1.054 39 T CA 1.551 63.696 62.100 0.074 0.000 1.135 39 T CB -1.225 67.823 68.868 0.301 0.000 0.869 39 T HN 1.454 nan 8.240 nan 0.000 0.466 40 C N -0.501 118.457 119.300 -0.569 0.000 3.335 40 C HA 0.774 5.234 4.460 -0.001 0.000 0.356 40 C C -0.735 173.754 174.990 -0.835 0.000 1.570 40 C CA -1.794 56.862 59.018 -0.603 0.000 1.271 40 C CB 0.676 28.015 27.740 -0.669 0.000 1.873 40 C HN 0.263 nan 8.230 nan 0.000 0.439 41 I N 2.438 122.719 120.570 -0.481 0.000 2.347 41 I HA 0.213 4.382 4.170 -0.001 0.000 0.294 41 I C 0.402 176.302 176.117 -0.361 0.000 1.090 41 I CA -0.102 61.002 61.300 -0.326 0.000 1.314 41 I CB -0.447 37.502 38.000 -0.085 0.000 1.423 41 I HN 0.709 nan 8.210 nan 0.000 0.503 42 F N 2.948 122.853 119.950 -0.075 0.000 2.293 42 F HA -0.009 4.518 4.527 -0.001 0.000 0.297 42 F C 1.385 177.142 175.800 -0.071 0.000 1.089 42 F CA 0.449 58.398 58.000 -0.084 0.000 1.377 42 F CB 0.148 39.109 39.000 -0.065 0.000 1.051 42 F HN 0.494 nan 8.300 nan 0.000 0.511 43 S N -0.687 115.058 115.700 0.076 0.000 2.543 43 S HA 0.570 5.040 4.470 -0.001 0.000 0.274 43 S C -1.559 172.975 174.600 -0.110 0.000 1.149 43 S CA -0.711 57.474 58.200 -0.024 0.000 0.866 43 S CB 1.283 64.463 63.200 -0.034 0.000 1.111 43 S HN 0.087 nan 8.310 nan 0.000 0.457 44 I N 2.853 123.312 120.570 -0.185 0.000 2.686 44 I HA 0.637 4.807 4.170 -0.001 0.000 0.295 44 I C -1.205 174.647 176.117 -0.442 0.000 1.114 44 I CA -0.284 60.821 61.300 -0.325 0.000 1.038 44 I CB 1.937 39.767 38.000 -0.283 0.000 1.238 44 I HN 0.820 nan 8.210 nan 0.000 0.420 45 Q N 5.419 124.850 119.800 -0.614 0.000 2.379 45 Q HA 0.524 4.863 4.340 -0.001 0.000 0.278 45 Q C -2.162 173.455 176.000 -0.638 0.000 1.068 45 Q CA -0.592 54.913 55.803 -0.497 0.000 0.816 45 Q CB 2.327 30.890 28.738 -0.291 0.000 1.387 45 Q HN 0.588 nan 8.270 nan 0.000 0.413 46 F N 0.848 120.854 119.950 0.093 0.000 2.546 46 F HA 0.653 5.180 4.527 -0.001 0.000 0.320 46 F C -0.476 175.380 175.800 0.093 0.000 1.076 46 F CA -0.915 57.155 58.000 0.117 0.000 0.928 46 F CB 2.023 41.188 39.000 0.275 0.000 1.189 46 F HN 0.213 nan 8.300 nan 0.000 0.465 47 V N 2.654 122.666 119.914 0.164 0.000 2.555 47 V HA 0.558 4.677 4.120 -0.001 0.000 0.302 47 V C -1.053 175.158 176.094 0.194 0.000 1.038 47 V CA -0.919 61.322 62.300 -0.097 0.000 0.887 47 V CB 1.570 33.152 31.823 -0.402 0.000 0.991 47 V HN 0.720 nan 8.190 nan 0.000 0.434 48 Y N 1.767 122.113 120.300 0.076 0.000 2.615 48 Y HA 0.826 5.375 4.550 -0.001 0.000 0.341 48 Y C -0.833 175.192 175.900 0.208 0.000 1.089 48 Y CA -1.442 56.745 58.100 0.147 0.000 1.049 48 Y CB 1.821 40.375 38.460 0.157 0.000 1.296 48 Y HN 0.390 nan 8.280 nan 0.000 0.470 49 K N 1.817 122.416 120.400 0.331 0.000 2.378 49 K HA 0.279 4.598 4.320 -0.001 0.000 0.252 49 K C -1.412 175.388 176.600 0.333 0.000 0.931 49 K CA -0.959 55.492 56.287 0.274 0.000 0.794 49 K CB 1.909 34.511 32.500 0.170 0.000 1.181 49 K HN 0.884 nan 8.250 nan 0.000 0.425 50 D N 1.068 121.686 120.400 0.363 0.000 0.000 50 D HA 0.073 4.712 4.640 -0.001 0.000 0.000 50 D C 0.624 177.036 176.300 0.186 0.000 0.000 50 D CA -0.334 53.830 54.000 0.274 0.000 0.000 50 D CB 0.650 41.620 40.800 0.282 0.000 0.000 50 D HN 0.219 nan 8.370 nan 0.000 0.000 51 K N -0.905 119.577 120.400 0.138 0.000 2.360 51 K HA -0.092 4.227 4.320 -0.001 0.000 0.201 51 K C 0.173 176.828 176.600 0.092 0.000 1.046 51 K CA 0.974 57.321 56.287 0.100 0.000 0.945 51 K CB -0.087 32.458 32.500 0.075 0.000 0.750 51 K HN 0.431 nan 8.250 nan 0.000 0.464 52 D N 0.515 120.978 120.400 0.106 0.000 2.325 52 D HA 0.018 4.657 4.640 -0.001 0.000 0.225 52 D C 0.000 176.349 176.300 0.080 0.000 1.096 52 D CA 0.053 54.103 54.000 0.083 0.000 0.844 52 D CB 0.153 41.001 40.800 0.079 0.000 0.925 52 D HN 0.100 nan 8.370 nan 0.000 0.513 53 N N 0.271 119.032 118.700 0.101 0.000 2.800 53 N HA -0.187 4.553 4.740 -0.001 0.000 0.250 53 N C -0.403 175.146 175.510 0.065 0.000 1.078 53 N CA 0.360 53.461 53.050 0.086 0.000 0.804 53 N CB -1.134 37.388 38.487 0.058 0.000 1.135 53 N HN 0.253 nan 8.380 nan 0.000 0.565 54 I N 1.704 122.326 120.570 0.086 0.000 2.529 54 I HA 0.070 4.239 4.170 -0.001 0.000 0.284 54 I C 1.079 177.148 176.117 -0.080 0.000 1.082 54 I CA 0.171 61.444 61.300 -0.044 0.000 1.406 54 I CB 0.707 38.639 38.000 -0.115 0.000 1.405 54 I HN 0.017 nan 8.210 nan 0.000 0.548 55 E N 5.347 125.418 120.200 -0.215 0.000 2.249 55 E HA 0.378 4.727 4.350 -0.001 0.000 0.280 55 E C -1.630 174.718 176.600 -0.420 0.000 1.016 55 E CA -0.394 55.895 56.400 -0.185 0.000 0.830 55 E CB 0.720 30.363 29.700 -0.095 0.000 1.081 55 E HN 0.428 nan 8.360 nan 0.000 0.395 56 Y N 1.185 121.230 120.300 -0.425 0.000 2.576 56 Y HA 0.377 4.926 4.550 -0.001 0.000 0.346 56 Y C -0.780 174.830 175.900 -0.483 0.000 1.018 56 Y CA -0.934 56.868 58.100 -0.497 0.000 1.050 56 Y CB 1.741 39.619 38.460 -0.969 0.000 1.280 56 Y HN 0.547 nan 8.280 nan 0.000 0.474 57 H N -0.565 118.478 119.070 -0.045 0.000 2.529 57 H HA 0.533 5.088 4.556 -0.001 0.000 0.348 57 H C -0.342 175.106 175.328 0.200 0.000 1.079 57 H CA -0.998 55.087 56.048 0.062 0.000 1.198 57 H CB 1.655 31.420 29.762 0.006 0.000 1.521 57 H HN 0.653 nan 8.280 nan 0.000 0.514 58 S N 1.879 117.818 115.700 0.400 0.000 2.655 58 S HA 0.516 4.985 4.470 -0.001 0.000 0.265 58 S C 0.992 175.643 174.600 0.085 0.000 1.240 58 S CA -0.355 58.077 58.200 0.386 0.000 0.986 58 S CB 1.077 64.628 63.200 0.586 0.000 0.985 58 S HN 0.712 nan 8.310 nan 0.000 0.562 59 G N -0.069 108.669 108.800 -0.102 0.000 2.588 59 G HA2 0.377 4.336 3.960 -0.001 0.000 0.278 59 G HA3 0.377 4.336 3.960 -0.001 0.000 0.278 59 G C -0.730 173.756 174.900 -0.690 0.000 1.307 59 G CA -0.955 43.963 45.100 -0.303 0.000 1.016 59 G HN 0.759 nan 8.290 nan 0.000 0.503 60 K N -0.537 119.500 120.400 -0.606 0.000 2.172 60 K HA 0.322 4.641 4.320 -0.001 0.000 0.276 60 K C -1.266 174.828 176.600 -0.843 0.000 1.013 60 K CA -0.012 55.902 56.287 -0.622 0.000 0.913 60 K CB 1.285 33.596 32.500 -0.314 0.000 1.055 60 K HN 0.296 nan 8.250 nan 0.000 0.461 61 F N 1.310 121.050 119.950 -0.351 0.000 2.325 61 F HA 0.375 4.901 4.527 -0.001 0.000 0.369 61 F C 0.692 176.302 175.800 -0.316 0.000 1.095 61 F CA -0.413 57.276 58.000 -0.518 0.000 1.082 61 F CB 1.686 39.930 39.000 -1.260 0.000 1.289 61 F HN 0.703 nan 8.300 nan 0.000 0.462 62 G N 1.214 109.986 108.800 -0.046 0.000 3.233 62 G HA2 0.054 4.013 3.960 -0.001 0.000 0.686 62 G HA3 0.054 4.013 3.960 -0.001 0.000 0.686 62 G C -0.210 174.673 174.900 -0.027 0.000 1.153 62 G CA -0.520 44.585 45.100 0.008 0.000 0.853 62 G HN 0.992 nan 8.290 nan 0.000 0.582 63 V N 0.375 120.291 119.914 0.002 0.000 3.578 63 V HA 0.554 4.673 4.120 -0.001 0.000 0.290 63 V C 1.410 177.492 176.094 -0.020 0.000 1.376 63 V CA 0.386 62.671 62.300 -0.025 0.000 1.083 63 V CB -0.396 31.414 31.823 -0.021 0.000 0.911 63 V HN 0.668 nan 8.190 nan 0.000 0.433 64 L N 1.252 122.483 121.223 0.014 0.000 2.657 64 L HA 0.840 5.180 4.340 -0.001 0.000 0.240 64 L C 0.962 177.782 176.870 -0.084 0.000 1.151 64 L CA 0.225 55.037 54.840 -0.047 0.000 0.831 64 L CB 0.280 42.317 42.059 -0.037 0.000 1.539 64 L HN 0.480 nan 8.230 nan 0.000 0.511 65 G N 0.483 109.097 108.800 -0.309 0.000 2.712 65 G HA2 -0.128 3.832 3.960 -0.001 0.000 0.686 65 G HA3 -0.128 3.832 3.960 -0.001 0.000 0.686 65 G C -0.489 174.316 174.900 -0.158 0.000 1.321 65 G CA 0.011 44.925 45.100 -0.310 0.000 0.813 65 G HN 0.872 nan 8.290 nan 0.000 0.599 66 D N -0.695 119.635 120.400 -0.118 0.000 2.760 66 D HA 0.088 4.728 4.640 -0.001 0.000 0.285 66 D C 0.834 177.113 176.300 -0.035 0.000 1.178 66 D CA 0.213 54.169 54.000 -0.074 0.000 1.031 66 D CB -0.176 40.576 40.800 -0.080 0.000 1.544 66 D HN 0.540 nan 8.370 nan 0.000 0.468 67 K N 1.480 121.874 120.400 -0.009 0.000 2.319 67 K HA 0.525 4.845 4.320 -0.001 0.000 0.265 67 K C -0.802 175.809 176.600 0.019 0.000 1.000 67 K CA -0.012 56.283 56.287 0.013 0.000 0.943 67 K CB 1.016 33.541 32.500 0.041 0.000 0.950 67 K HN 0.338 nan 8.250 nan 0.000 0.485 68 A N 3.502 126.324 122.820 0.003 0.000 2.549 68 A HA 0.497 4.816 4.320 -0.001 0.000 0.297 68 A C -1.421 176.146 177.584 -0.028 0.000 1.061 68 A CA -0.745 51.278 52.037 -0.024 0.000 0.690 68 A CB 1.088 20.052 19.000 -0.060 0.000 1.287 68 A HN 0.716 nan 8.150 nan 0.000 0.402 69 E N 0.565 120.724 120.200 -0.068 0.000 2.187 69 E HA 0.615 4.965 4.350 -0.001 0.000 0.268 69 E C -1.096 175.382 176.600 -0.202 0.000 0.896 69 E CA -0.599 55.766 56.400 -0.058 0.000 0.766 69 E CB 2.335 32.084 29.700 0.081 0.000 1.142 69 E HN 0.534 nan 8.360 nan 0.000 0.408 70 T N 3.096 117.559 114.554 -0.152 0.000 2.841 70 T HA 0.523 4.872 4.350 -0.001 0.000 0.283 70 T C -0.219 174.340 174.700 -0.234 0.000 1.000 70 T CA -0.690 61.270 62.100 -0.235 0.000 0.977 70 T CB 0.568 69.330 68.868 -0.177 0.000 0.979 70 T HN 0.410 nan 8.240 nan 0.000 0.446 71 I N -0.091 120.233 120.570 -0.410 0.000 2.433 71 I HA 0.753 4.923 4.170 -0.001 0.000 0.292 71 I C -0.818 174.836 176.117 -0.770 0.000 1.001 71 I CA -0.667 60.319 61.300 -0.523 0.000 1.119 71 I CB 2.063 39.627 38.000 -0.727 0.000 1.289 71 I HN 0.378 nan 8.210 nan 0.000 0.438 72 T N 6.228 120.431 114.554 -0.585 0.000 2.840 72 T HA 0.542 4.891 4.350 -0.001 0.000 0.287 72 T C -0.467 174.022 174.700 -0.351 0.000 0.991 72 T CA -0.238 61.546 62.100 -0.528 0.000 0.964 72 T CB 0.845 69.573 68.868 -0.234 0.000 0.954 72 T HN 0.360 nan 8.240 nan 0.000 0.438 73 F N 1.709 121.628 119.950 -0.053 0.000 2.382 73 F HA 0.611 5.137 4.527 -0.001 0.000 0.331 73 F C 1.224 177.054 175.800 0.050 0.000 1.121 73 F CA -1.221 56.786 58.000 0.012 0.000 1.183 73 F CB 0.600 39.609 39.000 0.015 0.000 1.207 73 F HN 0.577 nan 8.300 nan 0.000 0.555 74 A N 1.682 124.675 122.820 0.288 0.000 2.366 74 A HA 0.179 4.498 4.320 -0.001 0.000 0.250 74 A C 1.113 178.794 177.584 0.161 0.000 1.099 74 A CA -0.535 51.609 52.037 0.179 0.000 0.794 74 A CB 0.238 19.330 19.000 0.153 0.000 1.056 74 A HN 0.863 nan 8.150 nan 0.000 0.499 75 E N 0.601 120.871 120.200 0.116 0.000 2.118 75 E HA -0.166 4.184 4.350 -0.001 0.000 0.195 75 E C 0.516 177.171 176.600 0.091 0.000 0.992 75 E CA 1.749 58.208 56.400 0.098 0.000 0.804 75 E CB -0.141 29.604 29.700 0.075 0.000 0.741 75 E HN 0.757 nan 8.360 nan 0.000 0.458 76 D N 0.120 120.571 120.400 0.085 0.000 2.491 76 D HA 0.026 4.666 4.640 -0.001 0.000 0.228 76 D C -0.353 175.989 176.300 0.070 0.000 1.183 76 D CA -0.179 53.863 54.000 0.069 0.000 0.827 76 D CB -0.325 40.510 40.800 0.058 0.000 0.989 76 D HN 0.222 nan 8.370 nan 0.000 0.494 77 E N 0.540 120.791 120.200 0.086 0.000 2.158 77 E HA 0.288 4.637 4.350 -0.001 0.000 0.271 77 E C -1.213 175.376 176.600 -0.019 0.000 0.911 77 E CA -0.664 55.774 56.400 0.063 0.000 0.767 77 E CB 1.154 30.937 29.700 0.137 0.000 1.120 77 E HN -0.064 nan 8.360 nan 0.000 0.405 78 D N 4.063 124.429 120.400 -0.057 0.000 2.671 78 D HA 0.310 4.949 4.640 -0.001 0.000 0.232 78 D C -0.118 176.114 176.300 -0.113 0.000 1.114 78 D CA -0.552 53.396 54.000 -0.087 0.000 0.858 78 D CB 1.712 42.519 40.800 0.012 0.000 1.544 78 D HN 0.489 nan 8.370 nan 0.000 0.471 79 I N 1.151 121.644 120.570 -0.129 0.000 2.618 79 I HA -0.036 4.133 4.170 -0.001 0.000 0.284 79 I C 1.754 178.023 176.117 0.253 0.000 1.146 79 I CA 0.513 61.813 61.300 -0.001 0.000 1.425 79 I CB 0.691 38.715 38.000 0.041 0.000 1.383 79 I HN 0.445 nan 8.210 nan 0.000 0.562 80 T N 1.597 116.297 114.554 0.243 0.000 2.975 80 T HA 0.611 4.961 4.350 -0.001 0.000 0.257 80 T C 0.214 175.158 174.700 0.405 0.000 1.003 80 T CA 0.027 62.309 62.100 0.304 0.000 0.932 80 T CB 0.543 69.508 68.868 0.162 0.000 1.087 80 T HN 0.727 nan 8.240 nan 0.000 0.512 81 A N 0.670 123.682 122.820 0.321 0.000 2.599 81 A HA 0.709 5.028 4.320 -0.001 0.000 0.294 81 A C -1.962 175.649 177.584 0.046 0.000 1.055 81 A CA -0.946 51.245 52.037 0.256 0.000 0.683 81 A CB 0.938 20.030 19.000 0.154 0.000 1.278 81 A HN 0.549 nan 8.150 nan 0.000 0.412 82 I N 1.447 122.013 120.570 -0.007 0.000 2.545 82 I HA 0.783 4.952 4.170 -0.001 0.000 0.292 82 I C -0.236 175.752 176.117 -0.215 0.000 1.040 82 I CA -0.072 61.092 61.300 -0.228 0.000 1.068 82 I CB 2.027 39.948 38.000 -0.133 0.000 1.251 82 I HN 1.090 nan 8.210 nan 0.000 0.424 83 S N 4.638 120.066 115.700 -0.453 0.000 2.671 83 S HA 1.042 5.511 4.470 -0.001 0.000 0.277 83 S C -0.512 173.464 174.600 -1.039 0.000 1.165 83 S CA -0.204 57.558 58.200 -0.729 0.000 0.822 83 S CB 1.854 64.758 63.200 -0.492 0.000 1.150 83 S HN 1.183 nan 8.310 nan 0.000 0.479 84 G N -0.062 107.776 108.800 -1.604 0.000 2.348 84 G HA2 0.620 4.579 3.960 -0.001 0.000 0.296 84 G HA3 0.620 4.579 3.960 -0.001 0.000 0.296 84 G C -0.954 173.496 174.900 -0.750 0.000 1.258 84 G CA 0.083 44.569 45.100 -1.023 0.000 0.868 84 G HN 1.714 nan 8.290 nan 0.000 0.488 85 T N -1.954 112.498 114.554 -0.170 0.000 2.896 85 T HA 0.828 5.178 4.350 -0.001 0.000 0.297 85 T C -0.943 173.924 174.700 0.279 0.000 1.108 85 T CA -0.593 61.501 62.100 -0.009 0.000 1.004 85 T CB 2.016 70.807 68.868 -0.128 0.000 1.159 85 T HN 1.745 nan 8.240 nan 0.000 0.499 86 F N -1.297 118.763 119.950 0.182 0.000 2.613 86 F HA 0.988 5.515 4.527 -0.001 0.000 0.314 86 F C 0.001 175.861 175.800 0.100 0.000 1.075 86 F CA -0.700 57.394 58.000 0.156 0.000 0.945 86 F CB 1.589 40.700 39.000 0.185 0.000 1.310 86 F HN 1.102 nan 8.300 nan 0.000 0.467 87 G N -0.100 108.848 108.800 0.248 0.000 2.427 87 G HA2 0.598 4.557 3.960 -0.001 0.000 0.306 87 G HA3 0.598 4.557 3.960 -0.001 0.000 0.306 87 G C -1.874 173.129 174.900 0.172 0.000 1.280 87 G CA -0.487 44.693 45.100 0.133 0.000 0.837 87 G HN 1.122 nan 8.290 nan 0.000 0.482 88 A N -0.829 122.059 122.820 0.114 0.000 2.440 88 A HA 0.587 4.906 4.320 -0.001 0.000 0.251 88 A C -0.985 176.716 177.584 0.195 0.000 1.089 88 A CA 0.160 52.268 52.037 0.118 0.000 0.779 88 A CB 0.124 19.136 19.000 0.019 0.000 1.022 88 A HN 1.724 nan 8.150 nan 0.000 0.492 89 Y N 1.942 122.297 120.300 0.092 0.000 2.359 89 Y HA 0.386 4.935 4.550 -0.002 0.000 0.336 89 Y C -0.921 175.148 175.900 0.282 0.000 1.098 89 Y CA -0.891 57.299 58.100 0.150 0.000 1.272 89 Y CB 0.144 38.720 38.460 0.195 0.000 1.112 89 Y HN 0.737 nan 8.280 nan 0.000 0.481 90 Y N 5.674 125.852 120.300 -0.203 0.000 3.078 90 Y HA -0.306 4.243 4.550 -0.001 0.000 0.202 90 Y C 0.503 176.525 175.900 0.204 0.000 1.322 90 Y CA 1.730 59.788 58.100 -0.071 0.000 1.118 90 Y CB -1.996 36.256 38.460 -0.347 0.000 1.343 90 Y HN 0.906 nan 8.280 nan 0.000 0.499 91 H N -2.879 116.210 119.070 0.032 0.000 2.936 91 H HA -0.191 4.365 4.556 -0.001 0.000 0.276 91 H C 0.246 175.632 175.328 0.097 0.000 1.216 91 H CA 1.137 57.221 56.048 0.060 0.000 1.132 91 H CB -1.553 28.243 29.762 0.058 0.000 1.303 91 H HN 0.645 nan 8.280 nan 0.000 0.370 92 M N -2.970 116.760 119.600 0.217 0.000 2.520 92 M HA 0.584 5.063 4.480 -0.001 0.000 0.283 92 M C -0.859 175.571 176.300 0.217 0.000 1.237 92 M CA -0.890 54.533 55.300 0.205 0.000 0.885 92 M CB 2.342 35.076 32.600 0.223 0.000 1.727 92 M HN -0.102 nan 8.290 nan 0.000 0.468 93 T N 2.815 117.478 114.554 0.183 0.000 2.743 93 T HA 0.612 4.961 4.350 -0.001 0.000 0.293 93 T C -0.011 174.802 174.700 0.188 0.000 0.945 93 T CA -0.508 61.712 62.100 0.201 0.000 1.030 93 T CB 0.844 69.823 68.868 0.183 0.000 0.912 93 T HN 0.682 nan 8.240 nan 0.000 0.483 94 V N 0.764 120.805 119.914 0.213 0.000 3.182 94 V HA 0.737 4.857 4.120 -0.001 0.000 0.308 94 V C -0.378 175.825 176.094 0.182 0.000 1.240 94 V CA -1.179 61.214 62.300 0.156 0.000 1.063 94 V CB 1.524 33.411 31.823 0.108 0.000 1.076 94 V HN 0.486 nan 8.190 nan 0.000 0.446 95 V N 2.122 122.119 119.914 0.139 0.000 2.521 95 V HA 0.275 4.394 4.120 -0.001 0.000 0.286 95 V C 1.668 177.812 176.094 0.085 0.000 1.034 95 V CA 0.941 63.358 62.300 0.197 0.000 1.045 95 V CB 0.581 32.517 31.823 0.188 0.000 0.974 95 V HN 1.224 nan 8.190 nan 0.000 0.480 96 T N 0.073 114.691 114.554 0.107 0.000 3.023 96 T HA 0.173 4.522 4.350 -0.001 0.000 0.249 96 T C 0.620 175.308 174.700 -0.019 0.000 1.050 96 T CA 0.484 62.582 62.100 -0.002 0.000 1.088 96 T CB 0.273 69.151 68.868 0.015 0.000 0.946 96 T HN 0.777 nan 8.240 nan 0.000 0.480 97 S N 0.020 115.734 115.700 0.024 0.000 2.570 97 S HA 0.754 5.223 4.470 -0.001 0.000 0.270 97 S C -1.608 172.989 174.600 -0.006 0.000 1.149 97 S CA -1.078 57.122 58.200 -0.000 0.000 0.837 97 S CB 1.719 64.888 63.200 -0.052 0.000 1.124 97 S HN 0.293 nan 8.310 nan 0.000 0.465 98 L N 0.846 122.083 121.223 0.023 0.000 2.393 98 L HA 0.787 5.126 4.340 -0.001 0.000 0.260 98 L C -0.926 175.931 176.870 -0.022 0.000 1.002 98 L CA -0.560 54.245 54.840 -0.058 0.000 0.818 98 L CB 2.831 44.903 42.059 0.020 0.000 1.369 98 L HN 0.883 nan 8.230 nan 0.000 0.412 99 T N 1.303 115.709 114.554 -0.246 0.000 2.971 99 T HA 0.595 4.944 4.350 -0.001 0.000 0.304 99 T C -1.166 173.389 174.700 -0.243 0.000 1.038 99 T CA -0.413 61.614 62.100 -0.122 0.000 1.007 99 T CB 1.098 69.859 68.868 -0.177 0.000 1.055 99 T HN 0.118 nan 8.240 nan 0.000 0.451 100 F N 1.996 122.073 119.950 0.212 0.000 2.495 100 F HA 0.587 5.113 4.527 -0.001 0.000 0.327 100 F C 0.460 176.410 175.800 0.249 0.000 1.103 100 F CA -0.820 57.296 58.000 0.194 0.000 0.949 100 F CB 2.034 41.181 39.000 0.244 0.000 1.142 100 F HN 0.338 nan 8.300 nan 0.000 0.457 101 Q N 1.714 121.704 119.800 0.316 0.000 2.342 101 Q HA 0.637 4.976 4.340 -0.001 0.000 0.267 101 Q C -0.709 175.416 176.000 0.208 0.000 1.038 101 Q CA -0.648 55.294 55.803 0.232 0.000 0.832 101 Q CB 2.255 31.063 28.738 0.116 0.000 1.323 101 Q HN 0.849 nan 8.270 nan 0.000 0.448 102 T N -1.181 113.483 114.554 0.182 0.000 2.773 102 T HA 0.301 4.650 4.350 -0.001 0.000 0.278 102 T C 0.780 175.529 174.700 0.082 0.000 1.011 102 T CA -0.594 61.564 62.100 0.096 0.000 1.014 102 T CB 0.583 69.500 68.868 0.082 0.000 1.293 102 T HN 0.743 nan 8.240 nan 0.000 0.554 103 N N 0.180 118.915 118.700 0.059 0.000 2.550 103 N HA -0.038 4.701 4.740 -0.001 0.000 0.186 103 N C 0.887 176.429 175.510 0.053 0.000 1.110 103 N CA 0.282 53.363 53.050 0.052 0.000 0.912 103 N CB -0.074 38.440 38.487 0.045 0.000 0.968 103 N HN 0.403 nan 8.380 nan 0.000 0.448 104 K N 0.267 120.710 120.400 0.073 0.000 2.329 104 K HA 0.135 4.455 4.320 -0.001 0.000 0.198 104 K C 0.450 177.063 176.600 0.022 0.000 1.085 104 K CA 0.751 57.078 56.287 0.066 0.000 0.961 104 K CB 0.709 33.278 32.500 0.116 0.000 0.971 104 K HN 0.514 nan 8.250 nan 0.000 0.502 105 K N -1.773 118.631 120.400 0.006 0.000 2.755 105 K HA 0.338 4.658 4.320 -0.001 0.000 0.294 105 K C -1.166 175.342 176.600 -0.153 0.000 1.060 105 K CA -0.862 55.353 56.287 -0.120 0.000 0.845 105 K CB 0.954 33.304 32.500 -0.250 0.000 1.539 105 K HN -0.252 nan 8.250 nan 0.000 0.379 106 V N 1.468 121.254 119.914 -0.213 0.000 2.427 106 V HA 0.445 4.564 4.120 -0.001 0.000 0.286 106 V C -1.287 174.662 176.094 -0.243 0.000 1.034 106 V CA -0.461 61.769 62.300 -0.116 0.000 0.893 106 V CB 0.521 32.299 31.823 -0.075 0.000 0.982 106 V HN 0.596 nan 8.190 nan 0.000 0.452 107 Y N 2.600 122.991 120.300 0.152 0.000 2.352 107 Y HA 0.783 5.332 4.550 -0.002 0.000 0.339 107 Y C 0.813 176.689 175.900 -0.040 0.000 0.992 107 Y CA 0.547 58.756 58.100 0.181 0.000 1.100 107 Y CB 1.909 40.647 38.460 0.463 0.000 1.192 107 Y HN 1.015 nan 8.280 nan 0.000 0.458 108 G N 2.959 111.519 108.800 -0.401 0.000 2.466 108 G HA2 -0.087 3.873 3.960 -0.001 0.000 0.316 108 G HA3 -0.087 3.873 3.960 -0.001 0.000 0.316 108 G C -2.878 171.744 174.900 -0.464 0.000 1.270 108 G CA -1.277 43.245 45.100 -0.964 0.000 0.982 108 G HN 0.557 nan 8.290 nan 0.000 0.506 109 P HA 0.584 nan 4.420 nan 0.000 0.272 109 P C -0.952 176.030 177.300 -0.531 0.000 1.223 109 P CA 0.049 62.918 63.100 -0.385 0.000 0.784 109 P CB 0.362 31.938 31.700 -0.207 0.000 0.923 110 F N -0.007 119.944 119.950 0.002 0.000 2.495 110 F HA 0.566 5.092 4.527 -0.002 0.000 0.327 110 F C 1.323 177.108 175.800 -0.025 0.000 1.103 110 F CA 0.548 58.555 58.000 0.012 0.000 0.949 110 F CB 1.853 40.880 39.000 0.044 0.000 1.142 110 F HN 0.760 nan 8.300 nan 0.000 0.457 111 G N 1.654 110.534 108.800 0.133 0.000 2.499 111 G HA2 -0.101 3.859 3.960 -0.001 0.000 0.232 111 G HA3 -0.101 3.859 3.960 -0.001 0.000 0.232 111 G C -0.935 173.962 174.900 -0.005 0.000 1.251 111 G CA -0.633 44.481 45.100 0.023 0.000 0.917 111 G HN 0.707 nan 8.290 nan 0.000 0.580 112 T N 0.531 115.066 114.554 -0.031 0.000 2.809 112 T HA 0.544 4.893 4.350 -0.001 0.000 0.284 112 T C 0.185 174.859 174.700 -0.043 0.000 0.992 112 T CA -0.201 61.883 62.100 -0.028 0.000 0.957 112 T CB 1.900 70.761 68.868 -0.012 0.000 0.942 112 T HN 1.029 nan 8.240 nan 0.000 0.439 113 V N 3.512 123.391 119.914 -0.057 0.000 2.425 113 V HA 0.440 4.559 4.120 -0.001 0.000 0.276 113 V C 0.865 176.915 176.094 -0.074 0.000 1.017 113 V CA -0.103 62.150 62.300 -0.079 0.000 1.062 113 V CB -0.378 31.390 31.823 -0.092 0.000 0.997 113 V HN 1.098 nan 8.190 nan 0.000 0.476 114 A N 4.331 127.100 122.820 -0.086 0.000 2.378 114 A HA 0.594 4.913 4.320 -0.001 0.000 0.293 114 A C 1.602 179.107 177.584 -0.131 0.000 1.250 114 A CA 0.376 52.357 52.037 -0.093 0.000 0.915 114 A CB 0.723 19.671 19.000 -0.087 0.000 1.402 114 A HN 0.751 nan 8.150 nan 0.000 0.502 115 S N -0.780 114.834 115.700 -0.143 0.000 2.377 115 S HA -0.005 4.465 4.470 -0.001 0.000 0.223 115 S C 0.805 175.272 174.600 -0.221 0.000 1.030 115 S CA 1.320 59.430 58.200 -0.151 0.000 0.970 115 S CB -0.353 62.778 63.200 -0.115 0.000 0.830 115 S HN 0.623 nan 8.310 nan 0.000 0.473 116 S N 2.547 118.017 115.700 -0.383 0.000 2.439 116 S HA 0.494 4.963 4.470 -0.001 0.000 0.282 116 S C -0.120 174.163 174.600 -0.527 0.000 1.170 116 S CA -0.582 57.275 58.200 -0.572 0.000 1.054 116 S CB 1.172 63.671 63.200 -1.169 0.000 0.956 116 S HN 0.681 nan 8.310 nan 0.000 0.490 117 S N 2.852 118.413 115.700 -0.230 0.000 2.681 117 S HA 0.904 5.374 4.470 -0.001 0.000 0.299 117 S C -0.568 174.061 174.600 0.048 0.000 1.113 117 S CA -0.873 57.241 58.200 -0.144 0.000 1.013 117 S CB 0.883 63.969 63.200 -0.191 0.000 1.076 117 S HN 0.633 nan 8.310 nan 0.000 0.534 118 F N -1.355 118.497 119.950 -0.164 0.000 2.645 118 F HA 0.870 5.397 4.527 -0.001 0.000 0.310 118 F C -0.825 174.700 175.800 -0.459 0.000 1.102 118 F CA -0.727 57.027 58.000 -0.409 0.000 0.952 118 F CB 1.507 39.992 39.000 -0.858 0.000 1.326 118 F HN 0.886 nan 8.300 nan 0.000 0.456 119 S N 2.226 117.706 115.700 -0.366 0.000 2.543 119 S HA 0.705 5.174 4.470 -0.001 0.000 0.271 119 S C -2.101 172.379 174.600 -0.201 0.000 1.148 119 S CA -0.655 57.365 58.200 -0.301 0.000 0.914 119 S CB 1.772 64.851 63.200 -0.201 0.000 1.096 119 S HN 1.363 nan 8.310 nan 0.000 0.471 120 L N 3.635 124.818 121.223 -0.067 0.000 2.470 120 L HA 0.629 4.968 4.340 -0.001 0.000 0.253 120 L C -2.837 174.193 176.870 0.267 0.000 1.163 120 L CA -1.574 53.350 54.840 0.141 0.000 0.932 120 L CB 1.488 43.739 42.059 0.320 0.000 1.213 120 L HN 0.564 nan 8.230 nan 0.000 0.485 121 P HA 0.357 nan 4.420 nan 0.000 0.287 121 P C -1.171 176.223 177.300 0.157 0.000 1.270 121 P CA -0.472 62.738 63.100 0.183 0.000 0.844 121 P CB 1.942 33.699 31.700 0.095 0.000 1.068 122 L N 1.913 123.224 121.223 0.146 0.000 2.305 122 L HA 0.296 4.635 4.340 -0.001 0.000 0.284 122 L C 1.448 178.338 176.870 0.034 0.000 1.013 122 L CA -0.302 54.557 54.840 0.033 0.000 0.819 122 L CB 1.559 43.569 42.059 -0.081 0.000 1.227 122 L HN 0.323 nan 8.230 nan 0.000 0.417 123 T N 0.950 115.513 114.554 0.016 0.000 3.014 123 T HA -0.008 4.342 4.350 -0.001 0.000 0.263 123 T C 0.425 175.125 174.700 0.001 0.000 1.078 123 T CA 1.093 63.202 62.100 0.015 0.000 1.135 123 T CB 0.013 68.888 68.868 0.012 0.000 0.895 123 T HN 0.292 nan 8.240 nan 0.000 0.480 124 K N -0.413 119.976 120.400 -0.019 0.000 2.525 124 K HA 0.539 4.858 4.320 -0.001 0.000 0.254 124 K C -0.342 176.220 176.600 -0.063 0.000 0.934 124 K CA 0.217 56.486 56.287 -0.030 0.000 0.802 124 K CB 1.737 34.221 32.500 -0.026 0.000 1.295 124 K HN 0.199 nan 8.250 nan 0.000 0.433 125 G N 2.442 111.202 108.800 -0.066 0.000 2.422 125 G HA2 0.045 4.004 3.960 -0.001 0.000 0.607 125 G HA3 0.045 4.004 3.960 -0.001 0.000 0.607 125 G C -1.626 173.202 174.900 -0.121 0.000 1.270 125 G CA -0.788 44.250 45.100 -0.104 0.000 0.992 125 G HN 0.528 nan 8.290 nan 0.000 0.499 126 K N -1.275 119.021 120.400 -0.174 0.000 2.533 126 K HA 0.537 4.856 4.320 -0.001 0.000 0.272 126 K C -1.396 175.038 176.600 -0.277 0.000 0.985 126 K CA -0.827 55.372 56.287 -0.146 0.000 0.876 126 K CB 1.888 34.366 32.500 -0.037 0.000 1.452 126 K HN 0.284 nan 8.250 nan 0.000 0.439 127 F N 1.182 121.078 119.950 -0.090 0.000 2.413 127 F HA 0.175 4.701 4.527 -0.001 0.000 0.359 127 F C 1.294 176.945 175.800 -0.248 0.000 1.122 127 F CA -0.163 57.707 58.000 -0.218 0.000 1.160 127 F CB 1.058 39.874 39.000 -0.307 0.000 1.146 127 F HN 0.737 nan 8.300 nan 0.000 0.514 128 A N 2.840 125.565 122.820 -0.158 0.000 2.066 128 A HA 0.438 4.757 4.320 -0.001 0.000 0.218 128 A C 1.386 178.818 177.584 -0.254 0.000 1.157 128 A CA 1.315 53.247 52.037 -0.175 0.000 0.670 128 A CB -0.572 18.309 19.000 -0.198 0.000 0.804 128 A HN 0.932 nan 8.150 nan 0.000 0.453 129 G N -2.783 105.788 108.800 -0.382 0.000 2.399 129 G HA2 0.438 4.397 3.960 -0.001 0.000 0.256 129 G HA3 0.438 4.397 3.960 -0.001 0.000 0.256 129 G C -1.228 173.101 174.900 -0.952 0.000 1.236 129 G CA -0.604 44.148 45.100 -0.580 0.000 0.914 129 G HN 0.240 nan 8.290 nan 0.000 0.482 130 F N -0.324 119.547 119.950 -0.131 0.000 2.650 130 F HA 0.879 5.405 4.527 -0.001 0.000 0.320 130 F C -0.120 175.582 175.800 -0.164 0.000 1.091 130 F CA -0.723 57.283 58.000 0.010 0.000 0.962 130 F CB 2.371 41.465 39.000 0.156 0.000 1.363 130 F HN 0.706 nan 8.300 nan 0.000 0.482 131 F N -0.861 118.809 119.950 -0.467 0.000 2.745 131 F HA 0.995 5.522 4.527 -0.001 0.000 0.316 131 F C -0.349 174.632 175.800 -1.365 0.000 1.155 131 F CA -0.853 56.429 58.000 -1.197 0.000 0.937 131 F CB 1.686 40.293 39.000 -0.656 0.000 1.361 131 F HN 0.846 nan 8.300 nan 0.000 0.472 132 G N 1.194 108.934 108.800 -1.766 0.000 2.367 132 G HA2 0.342 4.301 3.960 -0.001 0.000 0.272 132 G HA3 0.342 4.301 3.960 -0.001 0.000 0.272 132 G C -2.527 171.939 174.900 -0.723 0.000 1.271 132 G CA -1.070 43.351 45.100 -1.132 0.000 0.893 132 G HN 0.808 nan 8.290 nan 0.000 0.485 133 N N -0.203 118.445 118.700 -0.086 0.000 2.240 133 N HA 0.838 5.577 4.740 -0.001 0.000 0.302 133 N C -0.483 175.307 175.510 0.468 0.000 1.106 133 N CA 0.107 53.282 53.050 0.207 0.000 0.778 133 N CB 2.058 40.595 38.487 0.084 0.000 1.431 133 N HN 1.047 nan 8.380 nan 0.000 0.479 134 S N -1.169 114.801 115.700 0.450 0.000 2.565 134 S HA 0.903 5.373 4.470 -0.001 0.000 0.269 134 S C -0.225 174.506 174.600 0.219 0.000 1.153 134 S CA -0.311 58.072 58.200 0.304 0.000 0.835 134 S CB 1.843 65.179 63.200 0.226 0.000 1.122 134 S HN 0.629 nan 8.310 nan 0.000 0.462 135 G N 0.550 109.445 108.800 0.159 0.000 3.535 135 G HA2 0.327 4.287 3.960 -0.001 0.000 0.169 135 G HA3 0.327 4.287 3.960 -0.001 0.000 0.169 135 G C -0.394 174.569 174.900 0.105 0.000 1.241 135 G CA 0.060 45.237 45.100 0.128 0.000 1.334 135 G HN 0.574 nan 8.290 nan 0.000 0.717 136 D N 0.211 120.678 120.400 0.112 0.000 2.178 136 D HA 0.048 4.687 4.640 -0.001 0.000 0.202 136 D C 1.492 177.872 176.300 0.133 0.000 0.974 136 D CA 1.820 55.886 54.000 0.111 0.000 0.841 136 D CB 0.287 41.167 40.800 0.134 0.000 0.953 136 D HN 0.406 nan 8.370 nan 0.000 0.478 137 V N -2.304 117.694 119.914 0.139 0.000 3.119 137 V HA 0.478 4.597 4.120 -0.001 0.000 0.311 137 V C -0.672 175.477 176.094 0.091 0.000 1.259 137 V CA -1.281 61.082 62.300 0.106 0.000 1.067 137 V CB 1.834 33.671 31.823 0.022 0.000 1.123 137 V HN -0.152 nan 8.190 nan 0.000 0.463 138 L N 2.104 123.359 121.223 0.053 0.000 2.334 138 L HA 0.431 4.770 4.340 -0.001 0.000 0.286 138 L C 0.977 177.918 176.870 0.118 0.000 1.108 138 L CA 0.603 55.511 54.840 0.114 0.000 0.875 138 L CB -0.524 41.595 42.059 0.100 0.000 1.246 138 L HN 0.714 nan 8.230 nan 0.000 0.439 139 D N 1.624 122.115 120.400 0.151 0.000 2.117 139 D HA -0.056 4.584 4.640 -0.001 0.000 0.198 139 D C 0.308 176.646 176.300 0.063 0.000 0.982 139 D CA 1.383 55.451 54.000 0.113 0.000 0.828 139 D CB 0.387 41.255 40.800 0.112 0.000 0.967 139 D HN 0.620 nan 8.370 nan 0.000 0.464 140 S N -0.832 114.907 115.700 0.064 0.000 2.565 140 S HA 0.613 5.082 4.470 -0.001 0.000 0.269 140 S C -1.020 173.540 174.600 -0.067 0.000 1.153 140 S CA -0.990 57.170 58.200 -0.066 0.000 0.835 140 S CB 2.514 65.596 63.200 -0.196 0.000 1.122 140 S HN 0.127 nan 8.310 nan 0.000 0.462 141 I N 0.400 120.864 120.570 -0.177 0.000 2.827 141 I HA 0.782 4.952 4.170 -0.001 0.000 0.298 141 I C -0.261 175.674 176.117 -0.304 0.000 1.235 141 I CA -0.223 60.969 61.300 -0.180 0.000 1.021 141 I CB 1.954 40.059 38.000 0.176 0.000 1.259 141 I HN 1.163 nan 8.210 nan 0.000 0.427 142 G N 3.253 111.730 108.800 -0.537 0.000 2.788 142 G HA2 0.693 4.652 3.960 -0.001 0.000 0.293 142 G HA3 0.693 4.652 3.960 -0.001 0.000 0.293 142 G C -1.339 173.697 174.900 0.227 0.000 1.392 142 G CA -0.577 44.362 45.100 -0.267 0.000 0.810 142 G HN 0.831 nan 8.290 nan 0.000 0.508 143 G N -1.280 107.854 108.800 0.557 0.000 2.416 143 G HA2 0.544 4.504 3.960 -0.001 0.000 0.329 143 G HA3 0.544 4.504 3.960 -0.001 0.000 0.329 143 G C -1.044 174.046 174.900 0.316 0.000 1.173 143 G CA -0.411 45.013 45.100 0.539 0.000 0.929 143 G HN 0.775 nan 8.290 nan 0.000 0.475 144 V N 2.420 122.364 119.914 0.050 0.000 2.333 144 V HA 0.451 4.571 4.120 -0.001 0.000 0.274 144 V C 0.344 176.320 176.094 -0.197 0.000 1.028 144 V CA -0.593 61.636 62.300 -0.117 0.000 0.851 144 V CB 0.767 32.474 31.823 -0.193 0.000 1.000 144 V HN 0.749 nan 8.190 nan 0.000 0.456 145 V N 4.435 124.218 119.914 -0.218 0.000 2.628 145 V HA 0.990 5.109 4.120 -0.001 0.000 0.306 145 V C -0.327 175.633 176.094 -0.224 0.000 1.045 145 V CA -0.674 61.446 62.300 -0.300 0.000 0.905 145 V CB 1.763 33.363 31.823 -0.372 0.000 0.997 145 V HN 0.759 nan 8.190 nan 0.000 0.436 146 V N 0.799 120.585 119.914 -0.213 0.000 3.159 146 V HA 0.824 4.943 4.120 -0.001 0.000 0.308 146 V C -2.807 173.209 176.094 -0.130 0.000 1.190 146 V CA -2.226 59.983 62.300 -0.152 0.000 1.037 146 V CB 1.385 33.130 31.823 -0.132 0.000 1.060 146 V HN 0.775 nan 8.190 nan 0.000 0.437 147 P HA 0.000 nan 4.420 nan 0.000 0.216 147 P CA 0.000 63.056 63.100 -0.074 0.000 0.800 147 P CB 0.000 31.665 31.700 -0.058 0.000 0.726