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 1j2j_1_A DATA FIRST_RESID 16 DATA SEQUENCE GSMRILMVGL DAAGKTTILY KLKLGEIVTT IPTIGFNVET VEYKNISFTV DATA SEQUENCE WDVGGLDKIR PLWRHYFQNT QGLIFVVDSN DRERVNEARE ELMRMLAEDE DATA SEQUENCE LRDAVLLVFA NKQDLPNAMN AAEITDKLGL HSLRHRNWYI QATCATSGDG DATA SEQUENCE LYEGLDWLSN QLRNQ 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 16 G HA2 0.000 nan 3.960 nan 0.000 0.244 16 G HA3 0.000 3.954 3.960 -0.010 0.000 0.244 16 G C 0.000 174.823 174.900 -0.129 0.000 0.946 16 G CA 0.000 45.042 45.100 -0.097 0.000 0.502 17 S N -0.982 114.637 115.700 -0.135 0.000 2.595 17 S HA 0.871 5.336 4.470 -0.010 0.000 0.281 17 S C -0.666 173.828 174.600 -0.176 0.000 1.117 17 S CA -0.751 57.361 58.200 -0.146 0.000 0.873 17 S CB 2.290 65.454 63.200 -0.060 0.000 1.108 17 S HN 1.127 nan 8.310 nan 0.000 0.477 18 M N 2.006 121.493 119.600 -0.189 0.000 2.277 18 M HA 0.421 4.895 4.480 -0.010 0.000 0.282 18 M C -1.214 175.120 176.300 0.056 0.000 1.074 18 M CA -0.365 54.872 55.300 -0.105 0.000 0.954 18 M CB 2.111 34.580 32.600 -0.219 0.000 1.672 18 M HN 0.940 nan 8.290 nan 0.000 0.471 19 R N 5.074 125.641 120.500 0.111 0.000 2.216 19 R HA 0.524 4.858 4.340 -0.010 0.000 0.332 19 R C -1.383 175.053 176.300 0.227 0.000 1.056 19 R CA -0.304 55.923 56.100 0.211 0.000 0.901 19 R CB 0.587 31.002 30.300 0.191 0.000 1.039 19 R HN 0.603 nan 8.270 nan 0.000 0.456 20 I N 5.921 126.668 120.570 0.295 0.000 2.404 20 I HA 0.250 4.415 4.170 -0.010 0.000 0.293 20 I C -0.609 175.658 176.117 0.251 0.000 0.992 20 I CA -1.121 60.320 61.300 0.234 0.000 1.149 20 I CB 1.423 39.551 38.000 0.212 0.000 1.315 20 I HN 0.547 nan 8.210 nan 0.000 0.446 21 L N 7.659 128.968 121.223 0.143 0.000 2.280 21 L HA 0.544 4.878 4.340 -0.010 0.000 0.287 21 L C -0.509 176.352 176.870 -0.016 0.000 1.023 21 L CA -0.265 54.626 54.840 0.086 0.000 0.819 21 L CB 1.190 43.284 42.059 0.057 0.000 1.212 21 L HN 0.658 nan 8.230 nan 0.000 0.420 22 M N 7.430 126.995 119.600 -0.059 0.000 2.066 22 M HA 0.653 5.128 4.480 -0.010 0.000 0.340 22 M C -1.280 174.866 176.300 -0.258 0.000 1.053 22 M CA -0.519 54.703 55.300 -0.130 0.000 0.983 22 M CB 0.790 33.335 32.600 -0.093 0.000 1.520 22 M HN 0.540 nan 8.290 nan 0.000 0.428 23 V N 1.974 121.675 119.914 -0.354 0.000 3.156 23 V HA 1.141 5.255 4.120 -0.010 0.000 0.311 23 V C -0.195 175.533 176.094 -0.610 0.000 1.208 23 V CA -0.139 61.786 62.300 -0.625 0.000 1.063 23 V CB 1.323 32.436 31.823 -1.183 0.000 1.098 23 V HN 1.027 nan 8.190 nan 0.000 0.452 24 G N -0.498 107.960 108.800 -0.570 0.000 2.352 24 G HA2 0.331 4.285 3.960 -0.010 0.000 0.302 24 G HA3 0.331 4.285 3.960 -0.010 0.000 0.302 24 G C -1.361 173.530 174.900 -0.014 0.000 1.370 24 G CA -0.771 43.946 45.100 -0.639 0.000 0.918 24 G HN 0.975 nan 8.290 nan 0.000 0.610 25 L N 1.269 122.492 121.223 0.001 0.000 2.482 25 L HA 0.218 4.552 4.340 -0.010 0.000 0.273 25 L C 1.062 177.978 176.870 0.076 0.000 1.228 25 L CA -0.548 54.362 54.840 0.117 0.000 0.827 25 L CB 0.211 42.312 42.059 0.071 0.000 1.099 25 L HN 0.811 nan 8.230 nan 0.000 0.494 26 D N 1.378 121.833 120.400 0.092 0.000 2.419 26 D HA 0.042 4.676 4.640 -0.010 0.000 0.236 26 D C 0.729 177.047 176.300 0.029 0.000 1.165 26 D CA 0.458 54.495 54.000 0.062 0.000 0.882 26 D CB 0.936 41.770 40.800 0.057 0.000 1.201 26 D HN 0.791 nan 8.370 nan 0.000 0.443 27 A N 0.633 123.465 122.820 0.019 0.000 3.021 27 A HA -0.192 4.122 4.320 -0.010 0.000 0.257 27 A C 1.620 179.199 177.584 -0.009 0.000 1.277 27 A CA 1.397 53.438 52.037 0.007 0.000 1.012 27 A CB -2.062 16.943 19.000 0.008 0.000 1.147 27 A HN 1.197 nan 8.150 nan 0.000 0.861 28 A N -1.340 121.466 122.820 -0.023 0.000 2.066 28 A HA 0.459 4.773 4.320 -0.010 0.000 0.218 28 A C 2.538 180.096 177.584 -0.043 0.000 1.157 28 A CA 2.057 54.066 52.037 -0.048 0.000 0.670 28 A CB -0.535 18.404 19.000 -0.102 0.000 0.804 28 A HN 2.739 nan 8.150 nan 0.000 0.453 29 G N -1.197 107.583 108.800 -0.033 0.000 2.148 29 G HA2 -0.179 3.775 3.960 -0.010 0.000 0.157 29 G HA3 -0.179 3.775 3.960 -0.010 0.000 0.157 29 G C 0.761 175.642 174.900 -0.032 0.000 1.012 29 G CA 0.483 45.566 45.100 -0.030 0.000 0.677 29 G HN 0.438 nan 8.290 nan 0.000 0.506 30 K N -0.164 120.213 120.400 -0.038 0.000 2.002 30 K HA -0.064 4.251 4.320 -0.010 0.000 0.209 30 K C 2.530 179.102 176.600 -0.046 0.000 1.048 30 K CA 1.920 58.179 56.287 -0.047 0.000 0.930 30 K CB -0.347 32.111 32.500 -0.070 0.000 0.714 30 K HN 0.287 nan 8.250 nan 0.000 0.438 31 T N 0.870 115.414 114.554 -0.017 0.000 2.788 31 T HA -0.117 4.227 4.350 -0.010 0.000 0.268 31 T C 1.941 176.671 174.700 0.050 0.000 1.044 31 T CA 1.703 63.808 62.100 0.009 0.000 1.139 31 T CB -0.366 68.555 68.868 0.088 0.000 0.867 31 T HN 0.281 nan 8.240 nan 0.000 0.454 32 T N 2.167 116.746 114.554 0.042 0.000 2.684 32 T HA -0.008 4.336 4.350 -0.010 0.000 0.267 32 T C 1.955 176.656 174.700 0.002 0.000 1.036 32 T CA 0.986 63.112 62.100 0.044 0.000 1.148 32 T CB -0.415 68.459 68.868 0.009 0.000 0.863 32 T HN 0.329 nan 8.240 nan 0.000 0.436 33 I N 0.503 121.045 120.570 -0.047 0.000 2.226 33 I HA -0.144 4.020 4.170 -0.010 0.000 0.245 33 I C 2.322 178.368 176.117 -0.117 0.000 1.100 33 I CA 0.813 62.060 61.300 -0.089 0.000 1.374 33 I CB -0.333 37.625 38.000 -0.071 0.000 1.057 33 I HN 0.173 nan 8.210 nan 0.000 0.413 34 L N 0.172 121.298 121.223 -0.162 0.000 2.012 34 L HA -0.259 4.075 4.340 -0.010 0.000 0.210 34 L C 2.227 178.903 176.870 -0.323 0.000 1.073 34 L CA 2.130 56.791 54.840 -0.297 0.000 0.748 34 L CB -0.706 41.075 42.059 -0.464 0.000 0.891 34 L HN 0.160 nan 8.230 nan 0.000 0.431 35 Y N -0.931 119.346 120.300 -0.038 0.000 2.475 35 Y HA -0.045 4.500 4.550 -0.009 0.000 0.289 35 Y C 2.449 178.331 175.900 -0.029 0.000 1.121 35 Y CA 0.975 59.058 58.100 -0.029 0.000 1.257 35 Y CB -0.395 38.051 38.460 -0.023 0.000 1.026 35 Y HN 0.180 nan 8.280 nan 0.000 0.555 36 K N 0.872 121.311 120.400 0.065 0.000 2.057 36 K HA -0.102 4.212 4.320 -0.010 0.000 0.206 36 K C 1.698 178.295 176.600 -0.004 0.000 1.050 36 K CA 1.378 57.677 56.287 0.020 0.000 0.935 36 K CB -0.577 31.903 32.500 -0.033 0.000 0.715 36 K HN 0.293 nan 8.250 nan 0.000 0.439 37 L N 0.177 121.354 121.223 -0.077 0.000 2.027 37 L HA -0.139 4.195 4.340 -0.010 0.000 0.206 37 L C 2.424 179.301 176.870 0.012 0.000 1.074 37 L CA 1.445 56.226 54.840 -0.100 0.000 0.745 37 L CB -0.450 41.483 42.059 -0.210 0.000 0.898 37 L HN 0.154 nan 8.230 nan 0.000 0.433 38 K N 0.594 120.999 120.400 0.009 0.000 2.062 38 K HA -0.053 4.261 4.320 -0.010 0.000 0.205 38 K C 1.650 178.310 176.600 0.100 0.000 1.051 38 K CA 1.552 57.872 56.287 0.055 0.000 0.941 38 K CB -0.019 32.509 32.500 0.046 0.000 0.719 38 K HN 0.212 nan 8.250 nan 0.000 0.440 39 L N -1.708 119.589 121.223 0.123 0.000 2.731 39 L HA 0.356 4.691 4.340 -0.010 0.000 0.240 39 L C 0.969 177.887 176.870 0.079 0.000 1.120 39 L CA 0.192 55.095 54.840 0.104 0.000 0.913 39 L CB 0.486 42.611 42.059 0.109 0.000 1.213 39 L HN 0.445 nan 8.230 nan 0.000 0.515 40 G N 0.438 109.287 108.800 0.082 0.000 2.162 40 G HA2 -0.204 3.750 3.960 -0.010 0.000 0.260 40 G HA3 -0.204 3.750 3.960 -0.010 0.000 0.260 40 G C 0.050 174.981 174.900 0.052 0.000 0.976 40 G CA 0.187 45.330 45.100 0.073 0.000 0.655 40 G HN 0.349 nan 8.290 nan 0.000 0.533 41 E N -0.688 119.541 120.200 0.050 0.000 2.416 41 E HA 0.561 4.905 4.350 -0.010 0.000 0.273 41 E C -0.288 176.332 176.600 0.033 0.000 0.935 41 E CA -1.060 55.359 56.400 0.031 0.000 0.784 41 E CB 1.295 31.006 29.700 0.019 0.000 1.301 41 E HN 0.035 nan 8.360 nan 0.000 0.454 42 I N 2.190 122.769 120.570 0.017 0.000 2.337 42 I HA 0.127 4.291 4.170 -0.010 0.000 0.291 42 I C 0.502 176.622 176.117 0.004 0.000 1.046 42 I CA -0.396 60.913 61.300 0.014 0.000 1.324 42 I CB 0.285 38.286 38.000 0.002 0.000 1.409 42 I HN 0.252 nan 8.210 nan 0.000 0.494 43 V N 3.446 123.364 119.914 0.006 0.000 2.881 43 V HA 0.716 4.830 4.120 -0.010 0.000 0.316 43 V C 0.496 176.575 176.094 -0.025 0.000 1.070 43 V CA -0.785 61.495 62.300 -0.034 0.000 0.976 43 V CB 1.394 33.155 31.823 -0.104 0.000 1.038 43 V HN 0.820 nan 8.190 nan 0.000 0.446 44 T N 0.936 115.468 114.554 -0.038 0.000 2.856 44 T HA 0.541 4.885 4.350 -0.010 0.000 0.306 44 T C 0.260 174.947 174.700 -0.021 0.000 1.062 44 T CA 0.369 62.454 62.100 -0.025 0.000 1.083 44 T CB 0.705 69.556 68.868 -0.028 0.000 0.984 44 T HN 1.653 nan 8.240 nan 0.000 0.542 45 T N -1.067 113.486 114.554 -0.001 0.000 2.865 45 T HA 0.707 5.051 4.350 -0.010 0.000 0.294 45 T C -0.336 174.370 174.700 0.011 0.000 1.119 45 T CA -1.125 60.983 62.100 0.015 0.000 1.007 45 T CB 1.211 70.104 68.868 0.043 0.000 1.225 45 T HN 1.076 nan 8.240 nan 0.000 0.515 46 I N -2.271 118.310 120.570 0.018 0.000 3.002 46 I HA 0.771 4.935 4.170 -0.010 0.000 0.310 46 I C -2.960 173.174 176.117 0.028 0.000 1.087 46 I CA -3.230 58.080 61.300 0.016 0.000 1.017 46 I CB 1.391 39.398 38.000 0.010 0.000 1.226 46 I HN 0.351 nan 8.210 nan 0.000 0.443 47 P HA 0.099 nan 4.420 nan 0.000 0.263 47 P C -0.690 176.637 177.300 0.046 0.000 1.195 47 P CA 0.183 63.306 63.100 0.038 0.000 0.762 47 P CB 0.263 31.984 31.700 0.035 0.000 0.799 48 T N 5.034 119.624 114.554 0.059 0.000 2.738 48 T HA 0.220 4.564 4.350 -0.010 0.000 0.293 48 T C 0.479 175.229 174.700 0.084 0.000 0.913 48 T CA -0.054 62.085 62.100 0.066 0.000 1.103 48 T CB -0.137 68.777 68.868 0.077 0.000 0.880 48 T HN 0.151 nan 8.240 nan 0.000 0.526 49 I N 4.493 125.103 120.570 0.067 0.000 2.310 49 I HA 0.466 4.630 4.170 -0.010 0.000 0.287 49 I C 1.179 177.354 176.117 0.096 0.000 1.073 49 I CA 0.332 61.682 61.300 0.083 0.000 1.216 49 I CB -0.399 37.634 38.000 0.056 0.000 1.415 49 I HN 0.947 nan 8.210 nan 0.000 0.480 50 G N 7.065 115.971 108.800 0.177 0.000 2.785 50 G HA2 -0.130 3.825 3.960 -0.010 0.000 0.218 50 G HA3 -0.130 3.825 3.960 -0.010 0.000 0.218 50 G C -0.703 174.412 174.900 0.358 0.000 1.251 50 G CA -0.072 45.189 45.100 0.268 0.000 1.129 50 G HN 0.584 nan 8.290 nan 0.000 0.573 51 F N -0.213 119.853 119.950 0.194 0.000 2.711 51 F HA 0.823 5.345 4.527 -0.009 0.000 0.313 51 F C -0.992 174.883 175.800 0.125 0.000 1.141 51 F CA -1.357 56.737 58.000 0.157 0.000 0.941 51 F CB 1.063 40.233 39.000 0.283 0.000 1.349 51 F HN 0.586 nan 8.300 nan 0.000 0.464 52 N N 0.014 118.871 118.700 0.262 0.000 2.240 52 N HA 0.685 5.419 4.740 -0.010 0.000 0.302 52 N C -2.054 173.570 175.510 0.189 0.000 1.106 52 N CA -1.044 52.088 53.050 0.137 0.000 0.778 52 N CB 2.879 41.391 38.487 0.042 0.000 1.431 52 N HN 0.695 nan 8.380 nan 0.000 0.479 53 V N 1.113 121.060 119.914 0.055 0.000 2.686 53 V HA 0.547 4.662 4.120 -0.010 0.000 0.306 53 V C -1.496 174.448 176.094 -0.251 0.000 1.065 53 V CA -0.247 61.882 62.300 -0.284 0.000 0.894 53 V CB 1.589 32.924 31.823 -0.813 0.000 1.004 53 V HN 0.610 nan 8.190 nan 0.000 0.424 54 E N 3.094 123.128 120.200 -0.275 0.000 2.340 54 E HA 0.478 4.823 4.350 -0.010 0.000 0.273 54 E C -1.084 175.433 176.600 -0.139 0.000 0.891 54 E CA -0.616 55.683 56.400 -0.169 0.000 0.757 54 E CB 2.411 32.024 29.700 -0.145 0.000 1.231 54 E HN 0.641 nan 8.360 nan 0.000 0.439 55 T N 0.951 115.467 114.554 -0.064 0.000 2.767 55 T HA 0.410 4.754 4.350 -0.010 0.000 0.284 55 T C -0.166 174.566 174.700 0.053 0.000 0.973 55 T CA -0.463 61.637 62.100 0.001 0.000 0.996 55 T CB 0.907 69.782 68.868 0.011 0.000 0.927 55 T HN 0.080 nan 8.240 nan 0.000 0.456 56 V N 4.331 124.317 119.914 0.119 0.000 2.384 56 V HA 0.323 4.437 4.120 -0.010 0.000 0.287 56 V C -0.049 176.216 176.094 0.284 0.000 1.020 56 V CA -0.924 61.471 62.300 0.158 0.000 0.850 56 V CB 1.593 33.472 31.823 0.094 0.000 0.987 56 V HN 0.766 nan 8.190 nan 0.000 0.436 57 E N 4.333 124.678 120.200 0.242 0.000 2.167 57 E HA 0.401 4.746 4.350 -0.010 0.000 0.284 57 E C -1.331 175.500 176.600 0.384 0.000 1.016 57 E CA -0.285 56.271 56.400 0.261 0.000 0.817 57 E CB 1.870 31.663 29.700 0.154 0.000 1.080 57 E HN 0.605 nan 8.360 nan 0.000 0.397 58 Y N 2.156 122.626 120.300 0.283 0.000 2.399 58 Y HA 0.099 4.645 4.550 -0.007 0.000 0.327 58 Y C -0.343 175.715 175.900 0.263 0.000 1.111 58 Y CA -0.995 57.276 58.100 0.284 0.000 1.047 58 Y CB 0.982 39.651 38.460 0.350 0.000 1.259 58 Y HN 0.380 nan 8.280 nan 0.000 0.434 59 K N 4.920 125.089 120.400 -0.386 0.000 3.035 59 K HA -0.293 4.022 4.320 -0.010 0.000 0.262 59 K C -0.097 176.443 176.600 -0.099 0.000 1.024 59 K CA 1.198 57.303 56.287 -0.304 0.000 0.748 59 K CB -1.349 30.939 32.500 -0.352 0.000 1.247 59 K HN 0.968 nan 8.250 nan 0.000 0.482 60 N N -1.592 117.078 118.700 -0.050 0.000 2.800 60 N HA -0.218 4.516 4.740 -0.010 0.000 0.250 60 N C -0.203 175.278 175.510 -0.047 0.000 1.078 60 N CA 1.568 54.597 53.050 -0.035 0.000 0.804 60 N CB -0.990 37.468 38.487 -0.050 0.000 1.135 60 N HN 0.533 nan 8.380 nan 0.000 0.565 61 I N 0.473 121.020 120.570 -0.038 0.000 2.433 61 I HA 0.187 4.351 4.170 -0.010 0.000 0.292 61 I C 0.055 176.091 176.117 -0.134 0.000 1.001 61 I CA -0.477 60.708 61.300 -0.192 0.000 1.119 61 I CB 1.855 39.572 38.000 -0.470 0.000 1.289 61 I HN -0.157 nan 8.210 nan 0.000 0.438 62 S N 6.176 121.788 115.700 -0.147 0.000 2.399 62 S HA 0.411 4.875 4.470 -0.010 0.000 0.301 62 S C -0.484 174.066 174.600 -0.084 0.000 1.093 62 S CA -0.390 57.793 58.200 -0.028 0.000 1.077 62 S CB -0.211 62.985 63.200 -0.007 0.000 0.980 62 S HN 0.233 nan 8.310 nan 0.000 0.494 63 F N 2.191 122.178 119.950 0.061 0.000 2.390 63 F HA 0.211 4.733 4.527 -0.008 0.000 0.361 63 F C 1.203 177.012 175.800 0.016 0.000 1.124 63 F CA -0.433 57.598 58.000 0.052 0.000 1.149 63 F CB 0.660 39.696 39.000 0.060 0.000 1.160 63 F HN 0.250 nan 8.300 nan 0.000 0.501 64 T N 4.324 118.975 114.554 0.160 0.000 2.727 64 T HA 0.356 4.700 4.350 -0.010 0.000 0.298 64 T C -0.138 174.581 174.700 0.031 0.000 0.942 64 T CA -0.402 61.721 62.100 0.037 0.000 0.997 64 T CB 0.428 69.324 68.868 0.046 0.000 0.917 64 T HN 0.170 nan 8.240 nan 0.000 0.487 65 V N 4.763 124.622 119.914 -0.090 0.000 2.347 65 V HA 0.328 4.442 4.120 -0.010 0.000 0.280 65 V C -0.639 175.336 176.094 -0.198 0.000 1.021 65 V CA -1.087 61.183 62.300 -0.051 0.000 0.847 65 V CB 0.807 32.595 31.823 -0.057 0.000 0.990 65 V HN 0.857 nan 8.190 nan 0.000 0.444 66 W N 3.113 124.398 121.300 -0.025 0.000 2.311 66 W HA 0.420 5.074 4.660 -0.011 0.000 0.317 66 W C 0.221 176.666 176.519 -0.124 0.000 1.065 66 W CA -0.520 56.791 57.345 -0.057 0.000 1.364 66 W CB 0.678 30.087 29.460 -0.085 0.000 1.233 66 W HN 0.574 nan 8.180 nan 0.000 0.409 67 D N 3.421 123.857 120.400 0.060 0.000 2.380 67 D HA 0.280 4.914 4.640 -0.010 0.000 0.230 67 D C -0.965 175.341 176.300 0.010 0.000 1.154 67 D CA -0.124 53.865 54.000 -0.017 0.000 0.859 67 D CB 0.850 41.614 40.800 -0.060 0.000 1.045 67 D HN 0.042 nan 8.370 nan 0.000 0.495 68 V N 3.738 123.574 119.914 -0.130 0.000 2.435 68 V HA 0.622 4.736 4.120 -0.010 0.000 0.290 68 V C 1.300 177.389 176.094 -0.008 0.000 1.030 68 V CA -0.836 61.360 62.300 -0.174 0.000 0.881 68 V CB 1.628 33.080 31.823 -0.617 0.000 0.983 68 V HN 0.698 nan 8.190 nan 0.000 0.445 69 G N 2.782 111.669 108.800 0.145 0.000 2.432 69 G HA2 0.381 4.335 3.960 -0.010 0.000 0.239 69 G HA3 0.381 4.335 3.960 -0.010 0.000 0.239 69 G C 0.864 175.984 174.900 0.367 0.000 1.291 69 G CA 0.314 45.534 45.100 0.199 0.000 0.863 69 G HN 1.112 nan 8.290 nan 0.000 0.560 70 G N 1.372 110.351 108.800 0.299 0.000 3.324 70 G HA2 0.264 4.218 3.960 -0.010 0.000 0.251 70 G HA3 0.264 4.218 3.960 -0.010 0.000 0.251 70 G C 0.674 175.686 174.900 0.188 0.000 1.072 70 G CA -0.529 44.812 45.100 0.401 0.000 0.787 70 G HN 0.518 nan 8.290 nan 0.000 0.537 71 L N 0.812 122.109 121.223 0.123 0.000 2.514 71 L HA 0.007 4.341 4.340 -0.010 0.000 0.280 71 L C 1.781 178.653 176.870 0.004 0.000 1.223 71 L CA -0.174 54.700 54.840 0.056 0.000 0.864 71 L CB 0.802 42.892 42.059 0.051 0.000 1.118 71 L HN 0.167 nan 8.230 nan 0.000 0.494 72 D N 1.858 122.243 120.400 -0.025 0.000 2.158 72 D HA -0.236 4.398 4.640 -0.010 0.000 0.197 72 D C 1.963 178.213 176.300 -0.083 0.000 0.995 72 D CA 1.846 55.800 54.000 -0.077 0.000 0.846 72 D CB 0.232 40.999 40.800 -0.054 0.000 0.941 72 D HN 0.580 nan 8.370 nan 0.000 0.456 73 K N 0.700 121.077 120.400 -0.037 0.000 2.211 73 K HA -0.156 4.158 4.320 -0.010 0.000 0.204 73 K C 1.934 178.521 176.600 -0.023 0.000 1.047 73 K CA 1.637 57.909 56.287 -0.025 0.000 0.935 73 K CB -0.679 31.821 32.500 -0.000 0.000 0.728 73 K HN 0.497 nan 8.250 nan 0.000 0.452 74 I N -2.790 117.771 120.570 -0.015 0.000 3.976 74 I HA 0.203 4.367 4.170 -0.010 0.000 0.337 74 I C 1.503 177.574 176.117 -0.077 0.000 1.359 74 I CA -0.665 60.646 61.300 0.019 0.000 1.098 74 I CB 0.269 38.338 38.000 0.115 0.000 1.027 74 I HN -0.124 nan 8.210 nan 0.000 0.394 75 R N 1.776 122.103 120.500 -0.288 0.000 2.152 75 R HA -0.021 4.313 4.340 -0.010 0.000 0.232 75 R C -0.572 175.400 176.300 -0.547 0.000 1.117 75 R CA 1.311 56.938 56.100 -0.789 0.000 0.981 75 R CB -1.469 28.266 30.300 -0.941 0.000 0.870 75 R HN 0.390 nan 8.270 nan 0.000 0.451 76 P HA -0.131 nan 4.420 nan 0.000 0.223 76 P C 0.774 177.984 177.300 -0.150 0.000 1.144 76 P CA 1.133 64.127 63.100 -0.176 0.000 0.783 76 P CB 0.015 31.650 31.700 -0.108 0.000 0.771 77 L N -3.339 117.870 121.223 -0.023 0.000 2.478 77 L HA -0.011 4.323 4.340 -0.010 0.000 0.223 77 L C 1.891 178.899 176.870 0.231 0.000 1.140 77 L CA 0.381 55.289 54.840 0.114 0.000 0.842 77 L CB -0.758 41.511 42.059 0.351 0.000 0.953 77 L HN 0.046 nan 8.230 nan 0.000 0.452 78 W N 1.639 122.928 121.300 -0.019 0.000 2.342 78 W HA -0.198 4.457 4.660 -0.009 0.000 0.297 78 W C 2.759 178.930 176.519 -0.580 0.000 1.213 78 W CA 1.287 58.623 57.345 -0.015 0.000 1.251 78 W CB -0.726 28.787 29.460 0.087 0.000 1.136 78 W HN 0.318 nan 8.180 nan 0.000 0.526 79 R N -0.480 119.604 120.500 -0.693 0.000 2.159 79 R HA -0.179 4.156 4.340 -0.010 0.000 0.237 79 R C 1.580 177.360 176.300 -0.867 0.000 1.131 79 R CA 1.825 57.119 56.100 -1.344 0.000 0.982 79 R CB -1.278 28.619 30.300 -0.672 0.000 0.868 79 R HN 0.197 nan 8.270 nan 0.000 0.453 80 H N -0.435 118.377 119.070 -0.431 0.000 2.546 80 H HA -0.045 4.505 4.556 -0.010 0.000 0.277 80 H C 0.562 175.553 175.328 -0.561 0.000 1.004 80 H CA 0.890 56.663 56.048 -0.458 0.000 1.231 80 H CB 0.005 29.456 29.762 -0.518 0.000 1.382 80 H HN 0.411 nan 8.280 nan 0.000 0.580 81 Y N -1.479 118.659 120.300 -0.269 0.000 2.458 81 Y HA 0.126 4.670 4.550 -0.010 0.000 0.256 81 Y C 1.901 177.756 175.900 -0.074 0.000 1.159 81 Y CA -0.356 57.584 58.100 -0.266 0.000 1.261 81 Y CB -0.237 38.075 38.460 -0.247 0.000 1.119 81 Y HN 0.058 nan 8.280 nan 0.000 0.524 82 F N 0.444 120.413 119.950 0.031 0.000 2.186 82 F HA -0.178 4.343 4.527 -0.010 0.000 0.299 82 F C 1.570 177.350 175.800 -0.032 0.000 1.090 82 F CA 0.225 58.229 58.000 0.006 0.000 1.307 82 F CB -0.195 38.820 39.000 0.025 0.000 1.019 82 F HN -0.005 nan 8.300 nan 0.000 0.489 83 Q N 1.806 121.683 119.800 0.128 0.000 2.269 83 Q HA -0.118 4.216 4.340 -0.010 0.000 0.300 83 Q C 0.198 176.203 176.000 0.009 0.000 1.070 83 Q CA 0.367 56.197 55.803 0.046 0.000 0.957 83 Q CB 0.178 28.910 28.738 -0.011 0.000 1.131 83 Q HN 0.308 nan 8.270 nan 0.000 0.377 84 N N 1.307 120.020 118.700 0.022 0.000 2.965 84 N HA -0.149 4.585 4.740 -0.010 0.000 0.232 84 N C -0.992 174.536 175.510 0.031 0.000 0.913 84 N CA 1.361 54.421 53.050 0.017 0.000 0.981 84 N CB -1.647 36.844 38.487 0.005 0.000 1.077 84 N HN 0.581 nan 8.380 nan 0.000 0.589 85 T N 1.418 115.996 114.554 0.041 0.000 2.867 85 T HA 0.087 4.431 4.350 -0.010 0.000 0.297 85 T C 1.603 176.333 174.700 0.050 0.000 0.989 85 T CA 0.380 62.514 62.100 0.056 0.000 1.159 85 T CB 1.101 70.009 68.868 0.068 0.000 0.928 85 T HN 0.175 nan 8.240 nan 0.000 0.538 86 Q N 1.447 121.286 119.800 0.065 0.000 2.394 86 Q HA 0.246 4.580 4.340 -0.010 0.000 0.218 86 Q C 1.095 177.138 176.000 0.071 0.000 0.907 86 Q CA -0.093 55.742 55.803 0.053 0.000 0.919 86 Q CB 0.724 29.488 28.738 0.043 0.000 1.051 86 Q HN 0.759 nan 8.270 nan 0.000 0.538 87 G N 0.387 109.248 108.800 0.103 0.000 2.662 87 G HA2 0.604 4.558 3.960 -0.010 0.000 0.302 87 G HA3 0.604 4.558 3.960 -0.010 0.000 0.302 87 G C -1.516 173.445 174.900 0.101 0.000 1.389 87 G CA -0.567 44.609 45.100 0.127 0.000 0.998 87 G HN -0.024 nan 8.290 nan 0.000 0.502 88 L N 1.939 123.212 121.223 0.084 0.000 2.307 88 L HA 0.554 4.888 4.340 -0.010 0.000 0.284 88 L C -0.281 176.595 176.870 0.010 0.000 1.023 88 L CA -0.759 54.102 54.840 0.035 0.000 0.810 88 L CB 1.998 44.063 42.059 0.010 0.000 1.231 88 L HN 0.311 nan 8.230 nan 0.000 0.423 89 I N 3.259 123.800 120.570 -0.048 0.000 2.354 89 I HA 0.243 4.407 4.170 -0.010 0.000 0.286 89 I C -0.915 175.154 176.117 -0.080 0.000 1.007 89 I CA -0.325 60.880 61.300 -0.158 0.000 1.167 89 I CB 1.490 39.331 38.000 -0.265 0.000 1.320 89 I HN 0.394 nan 8.210 nan 0.000 0.458 90 F N 7.961 127.795 119.950 -0.192 0.000 2.361 90 F HA 0.479 5.000 4.527 -0.010 0.000 0.364 90 F C -0.377 175.375 175.800 -0.079 0.000 1.120 90 F CA -0.555 57.364 58.000 -0.136 0.000 1.102 90 F CB 0.967 39.898 39.000 -0.115 0.000 1.183 90 F HN 0.031 nan 8.300 nan 0.000 0.476 91 V N 7.025 126.679 119.914 -0.433 0.000 2.407 91 V HA 0.430 4.545 4.120 -0.010 0.000 0.278 91 V C -0.367 175.539 176.094 -0.313 0.000 1.037 91 V CA -0.686 61.489 62.300 -0.208 0.000 0.900 91 V CB 1.248 33.006 31.823 -0.109 0.000 0.983 91 V HN 0.515 nan 8.190 nan 0.000 0.459 92 V N 3.400 123.252 119.914 -0.103 0.000 2.555 92 V HA 0.349 4.464 4.120 -0.010 0.000 0.302 92 V C -0.175 175.904 176.094 -0.026 0.000 1.038 92 V CA -0.723 61.542 62.300 -0.058 0.000 0.887 92 V CB 2.061 33.913 31.823 0.048 0.000 0.991 92 V HN 0.893 nan 8.190 nan 0.000 0.434 93 D N 2.845 123.230 120.400 -0.026 0.000 2.344 93 D HA 0.097 4.731 4.640 -0.010 0.000 0.253 93 D C 1.161 177.459 176.300 -0.004 0.000 1.255 93 D CA 0.307 54.298 54.000 -0.016 0.000 0.894 93 D CB 1.342 42.134 40.800 -0.013 0.000 1.067 93 D HN 0.495 nan 8.370 nan 0.000 0.492 94 S N 3.282 118.979 115.700 -0.006 0.000 2.474 94 S HA -0.133 4.331 4.470 -0.010 0.000 0.235 94 S C 1.580 176.178 174.600 -0.002 0.000 0.997 94 S CA 0.283 58.482 58.200 -0.002 0.000 0.949 94 S CB -0.077 63.119 63.200 -0.006 0.000 0.766 94 S HN 0.660 nan 8.310 nan 0.000 0.517 95 N N 0.982 119.679 118.700 -0.004 0.000 2.353 95 N HA -0.049 4.685 4.740 -0.010 0.000 0.185 95 N C -0.429 175.081 175.510 -0.000 0.000 1.098 95 N CA 0.219 53.267 53.050 -0.004 0.000 0.872 95 N CB 0.212 38.695 38.487 -0.006 0.000 0.970 95 N HN 0.109 nan 8.380 nan 0.000 0.467 96 D N 1.017 121.418 120.400 0.003 0.000 2.564 96 D HA 0.148 4.782 4.640 -0.010 0.000 0.226 96 D C 0.923 177.229 176.300 0.010 0.000 1.149 96 D CA -0.283 53.720 54.000 0.006 0.000 0.994 96 D CB 0.296 41.101 40.800 0.007 0.000 1.029 96 D HN 0.138 nan 8.370 nan 0.000 0.517 97 R N 1.025 121.529 120.500 0.007 0.000 2.115 97 R HA -0.054 4.280 4.340 -0.010 0.000 0.230 97 R C 1.587 177.892 176.300 0.009 0.000 1.111 97 R CA 0.944 57.048 56.100 0.007 0.000 0.976 97 R CB 0.238 30.541 30.300 0.004 0.000 0.870 97 R HN 0.409 nan 8.270 nan 0.000 0.445 98 E N 0.281 120.486 120.200 0.008 0.000 2.204 98 E HA -0.123 4.221 4.350 -0.010 0.000 0.195 98 E C 1.278 177.885 176.600 0.012 0.000 0.990 98 E CA 0.808 57.213 56.400 0.008 0.000 0.821 98 E CB 0.151 29.855 29.700 0.007 0.000 0.750 98 E HN 0.239 nan 8.360 nan 0.000 0.477 99 R N 0.102 120.613 120.500 0.018 0.000 2.543 99 R HA 0.128 4.463 4.340 -0.010 0.000 0.323 99 R C 1.661 177.984 176.300 0.040 0.000 1.002 99 R CA -0.066 56.050 56.100 0.027 0.000 1.106 99 R CB 0.733 31.050 30.300 0.028 0.000 1.280 99 R HN 0.004 nan 8.270 nan 0.000 0.549 100 V N 1.358 121.292 119.914 0.033 0.000 2.515 100 V HA -0.228 3.886 4.120 -0.010 0.000 0.250 100 V C 1.742 177.861 176.094 0.042 0.000 1.058 100 V CA 2.112 64.437 62.300 0.042 0.000 1.064 100 V CB -0.222 31.617 31.823 0.026 0.000 0.675 100 V HN 0.311 nan 8.190 nan 0.000 0.461 101 N N 0.221 118.936 118.700 0.026 0.000 2.216 101 N HA -0.183 4.552 4.740 -0.010 0.000 0.183 101 N C 1.872 177.398 175.510 0.027 0.000 1.017 101 N CA 1.757 54.817 53.050 0.016 0.000 0.861 101 N CB -0.234 38.255 38.487 0.004 0.000 0.986 101 N HN 0.661 nan 8.380 nan 0.000 0.428 102 E N -0.367 119.856 120.200 0.038 0.000 2.110 102 E HA -0.175 4.170 4.350 -0.010 0.000 0.193 102 E C 1.735 178.395 176.600 0.101 0.000 0.988 102 E CA 1.111 57.541 56.400 0.049 0.000 0.804 102 E CB -0.198 29.527 29.700 0.041 0.000 0.745 102 E HN 0.458 nan 8.360 nan 0.000 0.458 103 A N 1.556 124.462 122.820 0.143 0.000 1.877 103 A HA -0.208 4.107 4.320 -0.010 0.000 0.216 103 A C 2.230 179.943 177.584 0.215 0.000 1.186 103 A CA 1.600 53.815 52.037 0.296 0.000 0.620 103 A CB -0.618 18.569 19.000 0.313 0.000 0.822 103 A HN 0.255 nan 8.150 nan 0.000 0.443 104 R N -0.430 120.112 120.500 0.071 0.000 2.083 104 R HA -0.168 4.166 4.340 -0.010 0.000 0.237 104 R C 1.988 178.253 176.300 -0.059 0.000 1.137 104 R CA 1.705 57.776 56.100 -0.048 0.000 0.951 104 R CB -0.251 30.018 30.300 -0.053 0.000 0.851 104 R HN 0.511 nan 8.270 nan 0.000 0.434 105 E N 0.483 120.678 120.200 -0.008 0.000 2.085 105 E HA -0.198 4.146 4.350 -0.010 0.000 0.194 105 E C 1.913 178.515 176.600 0.005 0.000 0.994 105 E CA 1.149 57.542 56.400 -0.011 0.000 0.801 105 E CB -0.077 29.622 29.700 -0.002 0.000 0.743 105 E HN 0.433 nan 8.360 nan 0.000 0.453 106 E N 0.633 120.875 120.200 0.070 0.000 2.106 106 E HA -0.141 4.203 4.350 -0.010 0.000 0.192 106 E C 2.263 178.936 176.600 0.122 0.000 0.984 106 E CA 0.320 56.809 56.400 0.150 0.000 0.806 106 E CB -0.351 29.540 29.700 0.317 0.000 0.750 106 E HN 0.137 nan 8.360 nan 0.000 0.458 107 L N 0.772 121.913 121.223 -0.135 0.000 2.017 107 L HA -0.148 4.186 4.340 -0.010 0.000 0.208 107 L C 2.152 178.858 176.870 -0.274 0.000 1.073 107 L CA 1.627 56.155 54.840 -0.520 0.000 0.745 107 L CB -0.421 41.008 42.059 -1.049 0.000 0.894 107 L HN 0.030 nan 8.230 nan 0.000 0.432 108 M N -0.885 118.600 119.600 -0.193 0.000 2.229 108 M HA -0.130 4.344 4.480 -0.010 0.000 0.264 108 M C 2.394 178.648 176.300 -0.077 0.000 1.063 108 M CA 1.346 56.562 55.300 -0.140 0.000 1.114 108 M CB -1.340 31.189 32.600 -0.118 0.000 1.387 108 M HN 0.348 nan 8.290 nan 0.000 0.420 109 R N 0.331 120.812 120.500 -0.032 0.000 2.075 109 R HA -0.130 4.204 4.340 -0.010 0.000 0.232 109 R C 2.242 178.569 176.300 0.045 0.000 1.126 109 R CA 1.440 57.548 56.100 0.014 0.000 0.963 109 R CB -0.213 30.108 30.300 0.035 0.000 0.858 109 R HN 0.356 nan 8.270 nan 0.000 0.435 110 M N 0.430 120.068 119.600 0.063 0.000 2.132 110 M HA -0.101 4.374 4.480 -0.010 0.000 0.263 110 M C 1.673 177.873 176.300 -0.167 0.000 1.065 110 M CA 1.506 56.819 55.300 0.021 0.000 1.122 110 M CB 0.075 32.742 32.600 0.112 0.000 1.365 110 M HN 0.204 nan 8.290 nan 0.000 0.411 111 L N 0.337 121.472 121.223 -0.147 0.000 2.362 111 L HA -0.065 4.270 4.340 -0.010 0.000 0.219 111 L C 2.519 179.328 176.870 -0.101 0.000 1.134 111 L CA 0.604 55.353 54.840 -0.151 0.000 0.807 111 L CB -0.887 41.082 42.059 -0.150 0.000 0.927 111 L HN 0.417 nan 8.230 nan 0.000 0.447 112 A N -1.017 121.762 122.820 -0.068 0.000 2.168 112 A HA -0.035 4.279 4.320 -0.010 0.000 0.215 112 A C 0.910 178.482 177.584 -0.020 0.000 1.152 112 A CA 0.495 52.512 52.037 -0.033 0.000 0.716 112 A CB -0.173 18.819 19.000 -0.014 0.000 0.794 112 A HN 0.207 nan 8.150 nan 0.000 0.465 113 E N 1.119 121.292 120.200 -0.045 0.000 2.316 113 E HA 0.077 4.421 4.350 -0.010 0.000 0.275 113 E C -0.192 176.397 176.600 -0.020 0.000 1.029 113 E CA -0.269 56.127 56.400 -0.008 0.000 0.871 113 E CB 0.661 30.356 29.700 -0.010 0.000 1.022 113 E HN 0.280 nan 8.360 nan 0.000 0.418 114 D N 2.616 123.029 120.400 0.022 0.000 2.182 114 D HA -0.165 4.470 4.640 -0.010 0.000 0.201 114 D C 1.110 177.420 176.300 0.017 0.000 0.986 114 D CA 1.134 55.145 54.000 0.018 0.000 0.847 114 D CB 0.244 41.061 40.800 0.028 0.000 0.942 114 D HN 0.541 nan 8.370 nan 0.000 0.467 115 E N -0.128 120.098 120.200 0.044 0.000 2.333 115 E HA -0.061 4.283 4.350 -0.010 0.000 0.198 115 E C 1.387 177.990 176.600 0.004 0.000 1.007 115 E CA 0.344 56.779 56.400 0.057 0.000 0.845 115 E CB 0.096 29.887 29.700 0.153 0.000 0.766 115 E HN 0.307 nan 8.360 nan 0.000 0.507 116 L N 0.834 122.011 121.223 -0.076 0.000 2.769 116 L HA 0.188 4.522 4.340 -0.010 0.000 0.240 116 L C 1.977 178.811 176.870 -0.060 0.000 1.163 116 L CA -0.222 54.547 54.840 -0.117 0.000 0.962 116 L CB -0.012 41.874 42.059 -0.287 0.000 1.258 116 L HN 0.067 nan 8.230 nan 0.000 0.513 117 R N -0.651 119.833 120.500 -0.026 0.000 2.105 117 R HA -0.145 4.189 4.340 -0.010 0.000 0.239 117 R C 0.470 176.779 176.300 0.015 0.000 1.135 117 R CA 1.611 57.711 56.100 -0.000 0.000 0.967 117 R CB -0.303 30.003 30.300 0.009 0.000 0.861 117 R HN 0.216 nan 8.270 nan 0.000 0.442 118 D N 0.627 121.033 120.400 0.010 0.000 2.369 118 D HA 0.225 4.860 4.640 -0.010 0.000 0.211 118 D C -0.106 176.209 176.300 0.025 0.000 1.077 118 D CA 0.230 54.240 54.000 0.017 0.000 0.842 118 D CB 0.839 41.644 40.800 0.008 0.000 0.947 118 D HN 0.374 nan 8.370 nan 0.000 0.509 119 A N 1.052 123.884 122.820 0.022 0.000 2.388 119 A HA 0.419 4.733 4.320 -0.010 0.000 0.257 119 A C 0.687 178.319 177.584 0.080 0.000 1.095 119 A CA -0.486 51.573 52.037 0.036 0.000 0.791 119 A CB 0.555 19.560 19.000 0.008 0.000 1.029 119 A HN 0.049 nan 8.150 nan 0.000 0.489 120 V N 0.776 120.761 119.914 0.117 0.000 2.863 120 V HA 0.736 4.850 4.120 -0.010 0.000 0.307 120 V C -0.207 176.058 176.094 0.284 0.000 1.061 120 V CA -0.843 61.594 62.300 0.228 0.000 1.024 120 V CB 1.196 33.134 31.823 0.192 0.000 1.049 120 V HN 0.928 nan 8.190 nan 0.000 0.471 121 L N 3.987 125.442 121.223 0.386 0.000 2.343 121 L HA 0.718 5.052 4.340 -0.010 0.000 0.278 121 L C -0.926 176.030 176.870 0.143 0.000 0.996 121 L CA -0.552 54.424 54.840 0.227 0.000 0.831 121 L CB 1.286 43.425 42.059 0.135 0.000 1.232 121 L HN 0.863 nan 8.230 nan 0.000 0.413 122 L N 6.529 127.777 121.223 0.042 0.000 2.298 122 L HA 0.651 4.986 4.340 -0.010 0.000 0.284 122 L C -1.137 175.615 176.870 -0.198 0.000 1.013 122 L CA -0.267 54.474 54.840 -0.164 0.000 0.824 122 L CB 1.719 43.679 42.059 -0.166 0.000 1.221 122 L HN 0.403 nan 8.230 nan 0.000 0.418 123 V N 6.202 126.036 119.914 -0.132 0.000 2.394 123 V HA 0.377 4.491 4.120 -0.010 0.000 0.282 123 V C -0.134 175.974 176.094 0.023 0.000 1.031 123 V CA -0.210 62.069 62.300 -0.036 0.000 0.881 123 V CB 1.117 32.943 31.823 0.004 0.000 0.982 123 V HN 0.561 nan 8.190 nan 0.000 0.451 124 F N 3.074 123.020 119.950 -0.006 0.000 2.385 124 F HA 0.563 5.084 4.527 -0.010 0.000 0.360 124 F C 0.715 176.490 175.800 -0.042 0.000 1.122 124 F CA -0.888 57.088 58.000 -0.039 0.000 1.090 124 F CB 1.409 40.372 39.000 -0.063 0.000 1.150 124 F HN 0.559 nan 8.300 nan 0.000 0.472 125 A N 4.415 127.323 122.820 0.147 0.000 2.807 125 A HA 0.208 4.522 4.320 -0.010 0.000 0.307 125 A C -0.225 177.364 177.584 0.007 0.000 1.532 125 A CA -0.429 51.640 52.037 0.053 0.000 1.215 125 A CB -0.412 18.602 19.000 0.023 0.000 1.127 125 A HN 0.738 nan 8.150 nan 0.000 0.543 126 N N 1.195 119.894 118.700 -0.002 0.000 2.434 126 N HA 0.283 5.017 4.740 -0.010 0.000 0.266 126 N C 0.027 175.509 175.510 -0.046 0.000 1.223 126 N CA -0.081 52.937 53.050 -0.053 0.000 0.972 126 N CB 0.282 38.737 38.487 -0.052 0.000 1.207 126 N HN 0.492 nan 8.380 nan 0.000 0.525 127 K N -0.172 120.192 120.400 -0.060 0.000 3.167 127 K HA -0.182 4.132 4.320 -0.010 0.000 0.272 127 K C -0.001 176.577 176.600 -0.037 0.000 1.137 127 K CA 0.165 56.425 56.287 -0.044 0.000 0.800 127 K CB -1.123 31.358 32.500 -0.031 0.000 1.253 127 K HN 0.578 nan 8.250 nan 0.000 0.497 128 Q N 0.871 120.644 119.800 -0.045 0.000 2.364 128 Q HA -0.141 4.193 4.340 -0.010 0.000 0.207 128 Q C 1.636 177.619 176.000 -0.028 0.000 0.970 128 Q CA 1.834 57.616 55.803 -0.034 0.000 0.888 128 Q CB -0.057 28.657 28.738 -0.040 0.000 0.951 128 Q HN 0.665 nan 8.270 nan 0.000 0.469 129 D N -0.444 119.937 120.400 -0.031 0.000 2.264 129 D HA -0.134 4.500 4.640 -0.010 0.000 0.208 129 D C 0.557 176.846 176.300 -0.018 0.000 0.966 129 D CA 0.181 54.166 54.000 -0.024 0.000 0.864 129 D CB -0.104 40.681 40.800 -0.025 0.000 0.933 129 D HN 0.209 nan 8.370 nan 0.000 0.499 130 L N 1.322 122.534 121.223 -0.018 0.000 2.416 130 L HA 0.095 4.429 4.340 -0.010 0.000 0.272 130 L C -1.057 175.807 176.870 -0.010 0.000 1.161 130 L CA -1.538 53.294 54.840 -0.013 0.000 0.845 130 L CB 0.666 42.718 42.059 -0.013 0.000 1.119 130 L HN -0.227 nan 8.230 nan 0.000 0.464 131 P HA -0.219 nan 4.420 nan 0.000 0.216 131 P C 0.307 177.604 177.300 -0.006 0.000 1.167 131 P CA 1.529 64.625 63.100 -0.006 0.000 0.914 131 P CB 0.112 31.809 31.700 -0.005 0.000 0.793 132 N N -0.771 117.926 118.700 -0.005 0.000 3.131 132 N HA 0.372 5.107 4.740 -0.010 0.000 0.312 132 N C -0.801 174.706 175.510 -0.005 0.000 1.433 132 N CA -0.458 52.589 53.050 -0.004 0.000 1.141 132 N CB -0.076 38.409 38.487 -0.003 0.000 1.431 132 N HN 0.031 nan 8.380 nan 0.000 0.523 133 A N 1.542 124.358 122.820 -0.006 0.000 2.331 133 A HA 0.400 4.714 4.320 -0.010 0.000 0.283 133 A C 0.428 178.009 177.584 -0.005 0.000 1.142 133 A CA -0.393 51.640 52.037 -0.007 0.000 0.812 133 A CB 0.488 19.481 19.000 -0.011 0.000 1.074 133 A HN 0.457 nan 8.150 nan 0.000 0.497 134 M N 2.548 122.146 119.600 -0.004 0.000 2.238 134 M HA 0.090 4.564 4.480 -0.010 0.000 0.347 134 M C 0.660 176.958 176.300 -0.004 0.000 1.173 134 M CA -0.221 55.077 55.300 -0.002 0.000 1.147 134 M CB 0.323 32.922 32.600 -0.000 0.000 1.547 134 M HN 0.929 nan 8.290 nan 0.000 0.455 135 N N 1.869 120.567 118.700 -0.003 0.000 2.364 135 N HA 0.378 5.112 4.740 -0.010 0.000 0.264 135 N C 0.527 176.034 175.510 -0.006 0.000 1.263 135 N CA -0.152 52.895 53.050 -0.005 0.000 0.959 135 N CB 0.277 38.763 38.487 -0.003 0.000 1.204 135 N HN 0.658 nan 8.380 nan 0.000 0.550 136 A N -0.560 122.254 122.820 -0.011 0.000 1.930 136 A HA 0.033 4.347 4.320 -0.010 0.000 0.217 136 A C 2.152 179.728 177.584 -0.014 0.000 1.175 136 A CA 1.826 53.852 52.037 -0.018 0.000 0.627 136 A CB -1.548 17.430 19.000 -0.036 0.000 0.815 136 A HN 0.836 nan 8.150 nan 0.000 0.443 137 A N -0.233 122.587 122.820 -0.000 0.000 1.898 137 A HA -0.160 4.154 4.320 -0.010 0.000 0.216 137 A C 2.011 179.605 177.584 0.016 0.000 1.181 137 A CA 1.802 53.852 52.037 0.021 0.000 0.620 137 A CB -0.501 18.517 19.000 0.031 0.000 0.819 137 A HN 0.677 nan 8.150 nan 0.000 0.442 138 E N -0.281 119.923 120.200 0.007 0.000 2.072 138 E HA -0.159 4.185 4.350 -0.010 0.000 0.191 138 E C 1.778 178.372 176.600 -0.009 0.000 0.985 138 E CA 1.224 57.626 56.400 0.003 0.000 0.801 138 E CB -0.129 29.573 29.700 0.002 0.000 0.750 138 E HN 0.478 nan 8.360 nan 0.000 0.452 139 I N 1.270 121.831 120.570 -0.014 0.000 2.226 139 I HA -0.211 3.953 4.170 -0.010 0.000 0.245 139 I C 2.293 178.372 176.117 -0.063 0.000 1.100 139 I CA 1.326 62.611 61.300 -0.024 0.000 1.374 139 I CB -1.449 36.545 38.000 -0.011 0.000 1.057 139 I HN 0.222 nan 8.210 nan 0.000 0.413 140 T N 0.983 115.492 114.554 -0.074 0.000 2.665 140 T HA -0.192 4.152 4.350 -0.010 0.000 0.268 140 T C 1.522 176.145 174.700 -0.129 0.000 1.035 140 T CA 1.772 63.781 62.100 -0.151 0.000 1.151 140 T CB -0.233 68.577 68.868 -0.096 0.000 0.862 140 T HN 0.294 nan 8.240 nan 0.000 0.438 141 D N 0.882 121.261 120.400 -0.036 0.000 2.097 141 D HA -0.041 4.593 4.640 -0.010 0.000 0.195 141 D C 2.317 178.596 176.300 -0.036 0.000 0.989 141 D CA 0.912 54.909 54.000 -0.005 0.000 0.827 141 D CB -0.160 40.653 40.800 0.021 0.000 0.966 141 D HN 0.269 nan 8.370 nan 0.000 0.456 142 K N 0.376 120.753 120.400 -0.038 0.000 2.097 142 K HA -0.011 4.304 4.320 -0.010 0.000 0.205 142 K C 2.220 178.784 176.600 -0.060 0.000 1.050 142 K CA 0.412 56.677 56.287 -0.036 0.000 0.938 142 K CB -0.194 32.295 32.500 -0.019 0.000 0.718 142 K HN 0.260 nan 8.250 nan 0.000 0.442 143 L N -0.124 121.041 121.223 -0.097 0.000 2.492 143 L HA 0.055 4.389 4.340 -0.010 0.000 0.223 143 L C 1.079 177.833 176.870 -0.193 0.000 1.132 143 L CA 0.478 55.231 54.840 -0.144 0.000 0.850 143 L CB -0.425 41.522 42.059 -0.186 0.000 0.966 143 L HN 0.340 nan 8.230 nan 0.000 0.454 144 G N 0.462 109.158 108.800 -0.175 0.000 2.221 144 G HA2 -0.286 3.668 3.960 -0.010 0.000 0.265 144 G HA3 -0.286 3.668 3.960 -0.010 0.000 0.265 144 G C 0.826 175.551 174.900 -0.291 0.000 1.041 144 G CA 0.354 45.353 45.100 -0.168 0.000 0.807 144 G HN 0.328 nan 8.290 nan 0.000 0.502 145 L N -0.914 120.011 121.223 -0.497 0.000 2.127 145 L HA -0.119 4.215 4.340 -0.010 0.000 0.211 145 L C 2.609 179.038 176.870 -0.734 0.000 1.089 145 L CA 1.473 55.747 54.840 -0.943 0.000 0.757 145 L CB -0.477 40.618 42.059 -1.606 0.000 0.899 145 L HN 0.342 nan 8.230 nan 0.000 0.434 146 H N -0.587 118.370 119.070 -0.187 0.000 2.518 146 H HA -0.063 4.487 4.556 -0.010 0.000 0.289 146 H C 2.335 177.695 175.328 0.053 0.000 1.051 146 H CA 1.182 57.301 56.048 0.119 0.000 1.280 146 H CB 0.049 29.890 29.762 0.132 0.000 1.380 146 H HN 0.292 nan 8.280 nan 0.000 0.566 147 S N 0.284 116.002 115.700 0.031 0.000 2.562 147 S HA 0.095 4.560 4.470 -0.010 0.000 0.221 147 S C 0.980 175.560 174.600 -0.034 0.000 0.975 147 S CA -0.182 58.019 58.200 0.001 0.000 0.918 147 S CB 0.171 63.348 63.200 -0.037 0.000 0.772 147 S HN 0.181 nan 8.310 nan 0.000 0.531 148 L N 2.826 124.004 121.223 -0.076 0.000 2.499 148 L HA 0.170 4.504 4.340 -0.010 0.000 0.273 148 L C 0.691 177.581 176.870 0.033 0.000 1.195 148 L CA 0.266 55.067 54.840 -0.066 0.000 0.882 148 L CB 0.222 42.182 42.059 -0.165 0.000 1.133 148 L HN 0.085 nan 8.230 nan 0.000 0.483 149 R N 1.473 121.950 120.500 -0.039 0.000 2.668 149 R HA 0.355 4.689 4.340 -0.010 0.000 0.279 149 R C -0.159 176.114 176.300 -0.046 0.000 0.976 149 R CA -1.004 55.017 56.100 -0.131 0.000 0.978 149 R CB 1.067 31.151 30.300 -0.360 0.000 1.133 149 R HN 0.679 nan 8.270 nan 0.000 0.484 150 H N -0.519 118.602 119.070 0.086 0.000 2.713 150 H HA -0.224 4.326 4.556 -0.009 0.000 0.311 150 H C -0.353 175.029 175.328 0.091 0.000 1.175 150 H CA 0.504 56.595 56.048 0.073 0.000 1.143 150 H CB -0.864 28.925 29.762 0.045 0.000 1.434 150 H HN 0.326 nan 8.280 nan 0.000 0.418 151 R N 1.124 121.766 120.500 0.238 0.000 2.533 151 R HA 0.302 4.636 4.340 -0.010 0.000 0.288 151 R C -1.408 175.078 176.300 0.310 0.000 1.039 151 R CA -0.610 55.636 56.100 0.243 0.000 0.909 151 R CB 1.110 31.542 30.300 0.220 0.000 1.195 151 R HN 0.263 nan 8.270 nan 0.000 0.438 152 N N 5.042 123.906 118.700 0.272 0.000 2.458 152 N HA 0.322 5.056 4.740 -0.010 0.000 0.270 152 N C -1.103 174.720 175.510 0.521 0.000 1.102 152 N CA -0.202 53.032 53.050 0.307 0.000 0.967 152 N CB 0.710 39.342 38.487 0.243 0.000 1.078 152 N HN 0.482 nan 8.380 nan 0.000 0.471 153 W N 2.964 124.455 121.300 0.318 0.000 3.062 153 W HA 0.530 5.185 4.660 -0.008 0.000 0.336 153 W C -2.244 174.163 176.519 -0.186 0.000 1.224 153 W CA -0.862 56.520 57.345 0.062 0.000 1.159 153 W CB 0.657 30.096 29.460 -0.035 0.000 1.454 153 W HN 0.367 nan 8.180 nan 0.000 0.569 154 Y N 2.061 122.092 120.300 -0.448 0.000 2.552 154 Y HA 0.648 5.193 4.550 -0.008 0.000 0.337 154 Y C -1.638 174.101 175.900 -0.269 0.000 1.094 154 Y CA -1.499 56.162 58.100 -0.731 0.000 1.028 154 Y CB 2.114 39.386 38.460 -1.980 0.000 1.321 154 Y HN 0.528 nan 8.280 nan 0.000 0.456 155 I N 4.563 124.825 120.570 -0.513 0.000 2.509 155 I HA 0.520 4.684 4.170 -0.010 0.000 0.293 155 I C -1.705 174.195 176.117 -0.362 0.000 1.020 155 I CA -0.581 60.566 61.300 -0.255 0.000 1.088 155 I CB 1.608 39.560 38.000 -0.080 0.000 1.267 155 I HN 0.742 nan 8.210 nan 0.000 0.430 156 Q N 6.015 125.803 119.800 -0.020 0.000 2.304 156 Q HA 0.674 5.008 4.340 -0.010 0.000 0.270 156 Q C -1.293 174.768 176.000 0.103 0.000 1.035 156 Q CA -0.531 55.329 55.803 0.095 0.000 0.781 156 Q CB 2.112 31.061 28.738 0.352 0.000 1.261 156 Q HN 0.766 nan 8.270 nan 0.000 0.444 157 A N 3.000 125.830 122.820 0.016 0.000 2.450 157 A HA 0.609 4.923 4.320 -0.010 0.000 0.255 157 A C -0.145 177.390 177.584 -0.082 0.000 1.096 157 A CA 0.537 52.562 52.037 -0.019 0.000 0.778 157 A CB -0.027 18.959 19.000 -0.023 0.000 1.031 157 A HN 0.839 nan 8.150 nan 0.000 0.494 158 T N -1.437 113.032 114.554 -0.142 0.000 2.896 158 T HA 0.544 4.888 4.350 -0.010 0.000 0.297 158 T C -0.857 173.736 174.700 -0.178 0.000 1.108 158 T CA -0.711 61.236 62.100 -0.255 0.000 1.004 158 T CB 1.310 69.835 68.868 -0.572 0.000 1.159 158 T HN 1.287 nan 8.240 nan 0.000 0.499 159 C N 2.110 121.308 119.300 -0.170 0.000 2.383 159 C HA 0.793 5.248 4.460 -0.010 0.000 0.330 159 C C 1.746 176.655 174.990 -0.134 0.000 1.168 159 C CA 0.109 59.054 59.018 -0.121 0.000 1.374 159 C CB -0.472 27.223 27.740 -0.076 0.000 2.014 159 C HN 1.201 nan 8.230 nan 0.000 0.439 160 A N 4.142 126.882 122.820 -0.133 0.000 1.883 160 A HA -0.084 4.230 4.320 -0.010 0.000 0.217 160 A C 2.083 179.621 177.584 -0.076 0.000 1.186 160 A CA 2.809 54.772 52.037 -0.122 0.000 0.624 160 A CB -1.021 17.920 19.000 -0.098 0.000 0.822 160 A HN 0.912 nan 8.150 nan 0.000 0.444 161 T N 0.833 115.354 114.554 -0.054 0.000 2.635 161 T HA -0.213 4.132 4.350 -0.010 0.000 0.267 161 T C 2.257 176.941 174.700 -0.027 0.000 1.040 161 T CA 2.413 64.493 62.100 -0.033 0.000 1.156 161 T CB -0.611 68.240 68.868 -0.027 0.000 0.863 161 T HN 0.802 nan 8.240 nan 0.000 0.430 162 S N 0.310 115.990 115.700 -0.032 0.000 2.470 162 S HA 0.316 4.780 4.470 -0.010 0.000 0.225 162 S C 2.025 176.616 174.600 -0.014 0.000 1.006 162 S CA 0.797 58.986 58.200 -0.019 0.000 0.934 162 S CB -0.305 62.883 63.200 -0.020 0.000 0.778 162 S HN 0.881 nan 8.310 nan 0.000 0.517 163 G N 1.012 109.786 108.800 -0.044 0.000 2.176 163 G HA2 -0.221 3.734 3.960 -0.010 0.000 0.253 163 G HA3 -0.221 3.734 3.960 -0.010 0.000 0.253 163 G C -0.500 174.364 174.900 -0.061 0.000 0.979 163 G CA 0.023 45.093 45.100 -0.050 0.000 0.641 163 G HN 0.563 nan 8.290 nan 0.000 0.530 164 D N 0.242 120.608 120.400 -0.057 0.000 2.493 164 D HA 0.445 5.079 4.640 -0.010 0.000 0.240 164 D C 1.449 177.681 176.300 -0.112 0.000 1.142 164 D CA 2.123 56.095 54.000 -0.047 0.000 0.872 164 D CB 0.512 41.291 40.800 -0.036 0.000 1.173 164 D HN 1.241 nan 8.370 nan 0.000 0.467 165 G N 1.387 110.144 108.800 -0.072 0.000 2.268 165 G HA2 -0.325 3.629 3.960 -0.010 0.000 0.240 165 G HA3 -0.325 3.629 3.960 -0.010 0.000 0.240 165 G C 1.177 175.959 174.900 -0.197 0.000 1.010 165 G CA 0.321 45.359 45.100 -0.104 0.000 0.618 165 G HN 0.470 nan 8.290 nan 0.000 0.516 166 L N -0.888 120.144 121.223 -0.319 0.000 1.994 166 L HA -0.013 4.322 4.340 -0.010 0.000 0.208 166 L C 2.569 179.233 176.870 -0.343 0.000 1.071 166 L CA 1.902 56.465 54.840 -0.461 0.000 0.745 166 L CB -0.607 41.108 42.059 -0.573 0.000 0.892 166 L HN 0.318 nan 8.230 nan 0.000 0.431 167 Y N 0.215 120.434 120.300 -0.135 0.000 2.373 167 Y HA -0.161 4.383 4.550 -0.010 0.000 0.293 167 Y C 2.502 178.394 175.900 -0.013 0.000 1.129 167 Y CA 0.708 58.693 58.100 -0.193 0.000 1.226 167 Y CB -0.273 38.070 38.460 -0.195 0.000 1.000 167 Y HN 0.162 nan 8.280 nan 0.000 0.549 168 E N -0.344 119.962 120.200 0.177 0.000 2.110 168 E HA -0.123 4.221 4.350 -0.010 0.000 0.193 168 E C 2.528 179.280 176.600 0.253 0.000 0.988 168 E CA 1.192 57.719 56.400 0.213 0.000 0.804 168 E CB -0.673 29.145 29.700 0.197 0.000 0.745 168 E HN 0.460 nan 8.360 nan 0.000 0.458 169 G N 0.609 109.584 108.800 0.292 0.000 2.421 169 G HA2 -0.237 3.718 3.960 -0.010 0.000 0.216 169 G HA3 -0.237 3.718 3.960 -0.010 0.000 0.216 169 G C 1.493 176.518 174.900 0.208 0.000 1.171 169 G CA 0.639 45.961 45.100 0.370 0.000 0.775 169 G HN 0.171 nan 8.290 nan 0.000 0.543 170 L N 0.450 121.700 121.223 0.045 0.000 2.141 170 L HA -0.042 4.292 4.340 -0.010 0.000 0.209 170 L C 2.413 179.417 176.870 0.222 0.000 1.094 170 L CA 0.868 55.655 54.840 -0.089 0.000 0.763 170 L CB -0.355 41.421 42.059 -0.471 0.000 0.908 170 L HN 0.105 nan 8.230 nan 0.000 0.437 171 D N -0.635 119.948 120.400 0.305 0.000 2.117 171 D HA -0.232 4.402 4.640 -0.010 0.000 0.197 171 D C 1.731 178.152 176.300 0.202 0.000 0.987 171 D CA 1.131 55.320 54.000 0.315 0.000 0.829 171 D CB -0.174 40.784 40.800 0.264 0.000 0.961 171 D HN 0.412 nan 8.370 nan 0.000 0.460 172 W N 1.050 122.335 121.300 -0.026 0.000 2.379 172 W HA -0.153 4.504 4.660 -0.006 0.000 0.307 172 W C 1.877 178.374 176.519 -0.036 0.000 1.200 172 W CA 0.662 57.910 57.345 -0.162 0.000 1.297 172 W CB -0.317 28.896 29.460 -0.413 0.000 1.140 172 W HN -0.126 nan 8.180 nan 0.000 0.507 173 L N 0.584 121.924 121.223 0.194 0.000 2.042 173 L HA -0.230 4.104 4.340 -0.010 0.000 0.210 173 L C 2.792 179.699 176.870 0.063 0.000 1.076 173 L CA 2.367 57.267 54.840 0.099 0.000 0.749 173 L CB -1.911 40.342 42.059 0.323 0.000 0.893 173 L HN 0.181 nan 8.230 nan 0.000 0.432 174 S N -0.342 115.492 115.700 0.223 0.000 2.359 174 S HA -0.196 4.269 4.470 -0.010 0.000 0.224 174 S C 1.852 176.434 174.600 -0.029 0.000 1.035 174 S CA 1.546 59.857 58.200 0.185 0.000 1.018 174 S CB -0.169 63.199 63.200 0.279 0.000 0.876 174 S HN 0.513 nan 8.310 nan 0.000 0.448 175 N N 1.055 119.689 118.700 -0.110 0.000 2.166 175 N HA -0.055 4.679 4.740 -0.010 0.000 0.186 175 N C 1.908 177.250 175.510 -0.280 0.000 1.019 175 N CA 1.027 53.965 53.050 -0.186 0.000 0.856 175 N CB -0.525 37.844 38.487 -0.196 0.000 0.993 175 N HN 0.513 nan 8.380 nan 0.000 0.426 176 Q N 0.598 120.125 119.800 -0.455 0.000 2.084 176 Q HA -0.086 4.249 4.340 -0.010 0.000 0.202 176 Q C 2.201 178.057 176.000 -0.240 0.000 0.978 176 Q CA 0.731 56.263 55.803 -0.451 0.000 0.844 176 Q CB -0.594 27.727 28.738 -0.694 0.000 0.898 176 Q HN 0.303 nan 8.270 nan 0.000 0.426 177 L N 0.911 122.029 121.223 -0.176 0.000 2.056 177 L HA -0.135 4.199 4.340 -0.010 0.000 0.207 177 L C 2.379 179.185 176.870 -0.107 0.000 1.078 177 L CA 1.574 56.342 54.840 -0.120 0.000 0.749 177 L CB -0.241 41.753 42.059 -0.108 0.000 0.901 177 L HN 0.035 nan 8.230 nan 0.000 0.433 178 R N -0.361 120.075 120.500 -0.106 0.000 2.096 178 R HA -0.084 4.251 4.340 -0.010 0.000 0.235 178 R C 0.916 177.167 176.300 -0.083 0.000 1.127 178 R CA 1.291 57.339 56.100 -0.087 0.000 0.968 178 R CB -0.453 29.800 30.300 -0.079 0.000 0.861 178 R HN 0.432 nan 8.270 nan 0.000 0.440 179 N N 1.762 120.402 118.700 -0.100 0.000 2.410 179 N HA 0.014 4.748 4.740 -0.010 0.000 0.231 179 N C -0.490 174.974 175.510 -0.078 0.000 1.172 179 N CA 0.276 53.274 53.050 -0.086 0.000 0.849 179 N CB 0.391 38.819 38.487 -0.098 0.000 1.116 179 N HN 0.255 nan 8.380 nan 0.000 0.485 180 Q N 0.000 119.756 119.800 -0.073 0.000 2.315 180 Q HA 0.000 4.334 4.340 -0.010 0.000 0.214 180 Q CA 0.000 55.767 55.803 -0.061 0.000 1.022 180 Q CB 0.000 28.710 28.738 -0.047 0.000 1.108 180 Q HN 0.000 nan 8.270 nan 0.000 0.481