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 1tu4_1_C DATA FIRST_RESID 15 DATA SEQUENCE GNKICQFKLV LLGESAVGKS SLVLRFVKGQ FHEFQESTIG AAFLTQTVCL DATA SEQUENCE DDTTVKFEIW DTAGQERYHS LAPXYYRGAQ AAIVVYDITN EESFARAKNW DATA SEQUENCE VKELQRQASP NIVIALSGNK ADLANKRAVD FQEAQSYADD NSLLFXETSA DATA SEQUENCE KTSXNVNEIF XAIAKKLPK 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 15 G HA2 0.000 nan 3.960 nan 0.000 0.244 15 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 15 G C 0.000 174.903 174.900 0.005 0.000 0.946 15 G CA 0.000 45.105 45.100 0.008 0.000 0.502 16 N N -0.129 118.571 118.700 0.001 0.000 2.373 16 N HA 0.064 4.804 4.740 0.001 0.000 0.181 16 N C 0.461 175.968 175.510 -0.005 0.000 1.082 16 N CA 0.320 53.368 53.050 -0.002 0.000 0.885 16 N CB 0.476 38.960 38.487 -0.005 0.000 0.977 16 N HN 0.317 nan 8.380 nan 0.000 0.462 17 K N 1.265 121.663 120.400 -0.004 0.000 2.312 17 K HA 0.280 4.601 4.320 0.001 0.000 0.287 17 K C -0.212 176.381 176.600 -0.012 0.000 1.062 17 K CA -0.223 56.058 56.287 -0.010 0.000 0.934 17 K CB 0.734 33.227 32.500 -0.013 0.000 1.027 17 K HN -0.036 nan 8.250 nan 0.000 0.478 18 I N 4.134 124.693 120.570 -0.018 0.000 2.416 18 I HA 0.041 4.211 4.170 0.001 0.000 0.288 18 I C -0.077 176.007 176.117 -0.056 0.000 1.051 18 I CA -0.652 60.636 61.300 -0.019 0.000 1.375 18 I CB 0.881 38.873 38.000 -0.013 0.000 1.407 18 I HN 0.549 nan 8.210 nan 0.000 0.516 19 C N 5.962 125.220 119.300 -0.070 0.000 2.347 19 C HA 0.241 4.701 4.460 0.001 0.000 0.353 19 C C 0.408 175.182 174.990 -0.360 0.000 1.273 19 C CA -0.352 58.525 59.018 -0.236 0.000 1.861 19 C CB 0.222 27.839 27.740 -0.204 0.000 2.420 19 C HN 0.659 nan 8.230 nan 0.000 0.542 20 Q N 2.519 122.062 119.800 -0.429 0.000 2.307 20 Q HA 0.597 4.937 4.340 0.001 0.000 0.262 20 Q C -1.525 174.235 176.000 -0.400 0.000 0.961 20 Q CA -0.215 55.438 55.803 -0.251 0.000 0.882 20 Q CB 0.765 29.459 28.738 -0.074 0.000 1.264 20 Q HN 0.690 nan 8.270 nan 0.000 0.446 21 F N 1.770 121.840 119.950 0.199 0.000 2.522 21 F HA 0.407 4.935 4.527 0.000 0.000 0.324 21 F C 0.086 176.000 175.800 0.189 0.000 1.077 21 F CA -0.978 57.144 58.000 0.203 0.000 0.944 21 F CB 1.428 40.610 39.000 0.303 0.000 1.175 21 F HN 0.309 nan 8.300 nan 0.000 0.468 22 K N 3.516 124.053 120.400 0.229 0.000 2.276 22 K HA 0.534 4.855 4.320 0.001 0.000 0.285 22 K C -1.482 175.096 176.600 -0.036 0.000 1.062 22 K CA -0.361 55.945 56.287 0.032 0.000 0.918 22 K CB 0.682 33.044 32.500 -0.230 0.000 1.055 22 K HN 0.791 nan 8.250 nan 0.000 0.477 23 L N 6.159 127.356 121.223 -0.044 0.000 2.356 23 L HA 0.437 4.777 4.340 0.001 0.000 0.277 23 L C -0.937 175.850 176.870 -0.138 0.000 0.996 23 L CA -0.947 53.797 54.840 -0.160 0.000 0.822 23 L CB 1.659 43.523 42.059 -0.325 0.000 1.256 23 L HN 0.525 nan 8.230 nan 0.000 0.413 24 V N 3.388 123.174 119.914 -0.214 0.000 2.483 24 V HA 0.525 4.645 4.120 0.001 0.000 0.295 24 V C -0.456 175.585 176.094 -0.088 0.000 1.035 24 V CA -0.836 61.322 62.300 -0.236 0.000 0.896 24 V CB 1.768 33.286 31.823 -0.508 0.000 0.986 24 V HN 0.559 nan 8.190 nan 0.000 0.447 25 L N 5.342 126.581 121.223 0.027 0.000 2.292 25 L HA 0.625 4.965 4.340 0.001 0.000 0.284 25 L C -0.196 176.669 176.870 -0.007 0.000 1.065 25 L CA 0.039 54.888 54.840 0.015 0.000 0.806 25 L CB 1.163 43.253 42.059 0.052 0.000 1.175 25 L HN 0.729 nan 8.230 nan 0.000 0.431 26 L N 1.856 122.991 121.223 -0.146 0.000 2.303 26 L HA 0.934 5.274 4.340 0.001 0.000 0.256 26 L C 0.101 176.592 176.870 -0.631 0.000 1.034 26 L CA -0.704 53.885 54.840 -0.418 0.000 0.832 26 L CB 2.255 44.177 42.059 -0.228 0.000 1.403 26 L HN 0.732 nan 8.230 nan 0.000 0.419 27 G N 0.148 108.101 108.800 -1.413 0.000 2.459 27 G HA2 -0.005 3.956 3.960 0.001 0.000 0.685 27 G HA3 -0.005 3.956 3.960 0.001 0.000 0.685 27 G C -1.170 173.448 174.900 -0.470 0.000 1.303 27 G CA -1.012 43.510 45.100 -0.963 0.000 0.907 27 G HN 0.385 nan 8.290 nan 0.000 0.632 28 E N -0.215 120.014 120.200 0.048 0.000 2.492 28 E HA 0.269 4.619 4.350 0.001 0.000 0.266 28 E C 1.144 177.748 176.600 0.007 0.000 1.187 28 E CA 0.505 56.993 56.400 0.148 0.000 1.036 28 E CB 0.509 30.315 29.700 0.176 0.000 0.994 28 E HN 0.772 nan 8.360 nan 0.000 0.468 29 S N -0.059 115.648 115.700 0.011 0.000 2.549 29 S HA 0.287 4.758 4.470 0.001 0.000 0.283 29 S C 0.540 175.129 174.600 -0.017 0.000 1.320 29 S CA 0.540 58.721 58.200 -0.033 0.000 1.058 29 S CB 0.049 63.209 63.200 -0.068 0.000 0.882 29 S HN 0.707 nan 8.310 nan 0.000 0.498 30 A N 2.118 124.924 122.820 -0.023 0.000 3.080 30 A HA -0.178 4.142 4.320 0.001 0.000 0.254 30 A C 1.217 178.800 177.584 -0.001 0.000 1.277 30 A CA 1.182 53.212 52.037 -0.011 0.000 1.065 30 A CB -2.893 16.102 19.000 -0.008 0.000 1.160 30 A HN 1.905 nan 8.150 nan 0.000 0.886 31 V N -3.789 116.124 119.914 -0.002 0.000 2.871 31 V HA 0.504 4.625 4.120 0.001 0.000 0.256 31 V C 1.873 177.956 176.094 -0.019 0.000 1.082 31 V CA 1.608 63.910 62.300 0.003 0.000 1.105 31 V CB -0.091 31.743 31.823 0.018 0.000 0.713 31 V HN 2.497 nan 8.190 nan 0.000 0.473 32 G N -0.060 108.727 108.800 -0.022 0.000 2.148 32 G HA2 -0.157 3.803 3.960 0.001 0.000 0.120 32 G HA3 -0.157 3.803 3.960 0.001 0.000 0.120 32 G C 0.502 175.393 174.900 -0.014 0.000 1.034 32 G CA 0.184 45.273 45.100 -0.018 0.000 0.710 32 G HN 0.428 nan 8.290 nan 0.000 0.495 33 K N 0.590 120.975 120.400 -0.024 0.000 2.009 33 K HA -0.082 4.238 4.320 0.001 0.000 0.210 33 K C 2.569 179.185 176.600 0.027 0.000 1.049 33 K CA 1.847 58.126 56.287 -0.014 0.000 0.929 33 K CB -0.274 32.201 32.500 -0.043 0.000 0.714 33 K HN 0.288 nan 8.250 nan 0.000 0.440 34 S N 0.889 116.604 115.700 0.024 0.000 2.382 34 S HA -0.097 4.374 4.470 0.001 0.000 0.228 34 S C 2.139 176.762 174.600 0.039 0.000 1.027 34 S CA 1.337 59.560 58.200 0.038 0.000 0.991 34 S CB -0.129 63.087 63.200 0.027 0.000 0.823 34 S HN 0.219 nan 8.310 nan 0.000 0.469 35 S N 1.623 117.340 115.700 0.028 0.000 2.383 35 S HA 0.101 4.572 4.470 0.001 0.000 0.227 35 S C 1.783 176.412 174.600 0.049 0.000 1.026 35 S CA 0.680 58.896 58.200 0.026 0.000 0.981 35 S CB -0.354 62.855 63.200 0.014 0.000 0.818 35 S HN 0.349 nan 8.310 nan 0.000 0.472 36 L N 1.003 122.264 121.223 0.064 0.000 2.017 36 L HA -0.100 4.241 4.340 0.001 0.000 0.208 36 L C 2.365 179.356 176.870 0.201 0.000 1.073 36 L CA 0.990 55.902 54.840 0.121 0.000 0.745 36 L CB -0.790 41.325 42.059 0.094 0.000 0.894 36 L HN 0.196 nan 8.230 nan 0.000 0.432 37 V N -0.161 119.862 119.914 0.182 0.000 2.287 37 V HA -0.314 3.807 4.120 0.001 0.000 0.248 37 V C 2.439 178.579 176.094 0.076 0.000 1.053 37 V CA 1.583 63.988 62.300 0.174 0.000 1.027 37 V CB -0.476 31.430 31.823 0.138 0.000 0.646 37 V HN 0.263 nan 8.190 nan 0.000 0.447 38 L N -0.213 121.033 121.223 0.038 0.000 2.046 38 L HA -0.117 4.223 4.340 0.001 0.000 0.208 38 L C 2.522 179.366 176.870 -0.043 0.000 1.077 38 L CA 1.837 56.662 54.840 -0.025 0.000 0.747 38 L CB -1.230 40.820 42.059 -0.015 0.000 0.896 38 L HN 0.320 nan 8.230 nan 0.000 0.432 39 R N -0.661 119.849 120.500 0.017 0.000 2.081 39 R HA -0.217 4.123 4.340 0.001 0.000 0.235 39 R C 2.246 178.562 176.300 0.027 0.000 1.131 39 R CA 1.528 57.641 56.100 0.022 0.000 0.960 39 R CB -0.910 29.428 30.300 0.064 0.000 0.856 39 R HN 0.261 nan 8.270 nan 0.000 0.436 40 F N -0.062 119.814 119.950 -0.124 0.000 2.146 40 F HA -0.050 4.478 4.527 0.000 0.000 0.298 40 F C 1.840 177.467 175.800 -0.288 0.000 1.096 40 F CA 1.209 59.064 58.000 -0.241 0.000 1.275 40 F CB -0.474 38.183 39.000 -0.570 0.000 1.008 40 F HN -0.121 nan 8.300 nan 0.000 0.480 41 V N 1.072 120.768 119.914 -0.365 0.000 2.332 41 V HA -0.344 3.776 4.120 0.001 0.000 0.248 41 V C 2.398 178.074 176.094 -0.696 0.000 1.055 41 V CA 2.266 64.221 62.300 -0.574 0.000 1.038 41 V CB -0.740 30.803 31.823 -0.466 0.000 0.651 41 V HN 0.290 nan 8.190 nan 0.000 0.450 42 K N 0.287 120.411 120.400 -0.460 0.000 2.074 42 K HA -0.164 4.156 4.320 0.001 0.000 0.209 42 K C 1.888 178.351 176.600 -0.228 0.000 1.048 42 K CA 1.663 57.767 56.287 -0.304 0.000 0.926 42 K CB -0.552 31.846 32.500 -0.169 0.000 0.713 42 K HN 0.569 nan 8.250 nan 0.000 0.444 43 G N 0.215 108.852 108.800 -0.273 0.000 3.233 43 G HA2 -0.026 3.934 3.960 0.001 0.000 0.227 43 G HA3 -0.026 3.934 3.960 0.001 0.000 0.227 43 G C 0.049 174.739 174.900 -0.351 0.000 1.175 43 G CA -0.066 44.886 45.100 -0.246 0.000 0.781 43 G HN 0.099 nan 8.290 nan 0.000 0.542 44 Q N -0.834 118.723 119.800 -0.403 0.000 2.484 44 Q HA 0.588 4.928 4.340 0.001 0.000 0.285 44 Q C -1.083 174.817 176.000 -0.167 0.000 1.097 44 Q CA -0.954 54.589 55.803 -0.433 0.000 0.802 44 Q CB 1.471 29.810 28.738 -0.664 0.000 1.444 44 Q HN 0.034 nan 8.270 nan 0.000 0.429 45 F N 3.580 123.489 119.950 -0.067 0.000 2.541 45 F HA 0.202 4.730 4.527 0.000 0.000 0.378 45 F C 0.451 176.242 175.800 -0.016 0.000 1.068 45 F CA 0.393 58.357 58.000 -0.061 0.000 1.199 45 F CB 0.062 39.018 39.000 -0.073 0.000 1.091 45 F HN 0.374 nan 8.300 nan 0.000 0.555 46 H N 1.272 120.378 119.070 0.060 0.000 3.012 46 H HA 0.533 5.090 4.556 0.000 0.000 0.367 46 H C -1.035 174.272 175.328 -0.035 0.000 1.211 46 H CA -1.037 55.002 56.048 -0.017 0.000 1.139 46 H CB 1.107 30.813 29.762 -0.094 0.000 1.838 46 H HN 0.556 nan 8.280 nan 0.000 0.550 47 E N 0.728 120.955 120.200 0.046 0.000 2.359 47 E HA 0.245 4.595 4.350 0.001 0.000 0.255 47 E C -0.450 176.179 176.600 0.049 0.000 1.191 47 E CA -0.878 55.548 56.400 0.043 0.000 0.952 47 E CB 1.005 30.791 29.700 0.144 0.000 1.152 47 E HN 0.232 nan 8.360 nan 0.000 0.496 48 F N 1.291 121.262 119.950 0.035 0.000 2.506 48 F HA -0.005 4.523 4.527 0.000 0.000 0.351 48 F C 1.106 176.939 175.800 0.055 0.000 1.136 48 F CA 0.235 58.265 58.000 0.051 0.000 1.298 48 F CB 0.236 39.247 39.000 0.018 0.000 1.145 48 F HN 0.214 nan 8.300 nan 0.000 0.593 49 Q N 4.025 123.935 119.800 0.183 0.000 2.293 49 Q HA 0.137 4.478 4.340 0.001 0.000 0.263 49 Q C -0.431 175.630 176.000 0.102 0.000 1.002 49 Q CA -0.345 55.525 55.803 0.112 0.000 0.910 49 Q CB 0.536 29.315 28.738 0.068 0.000 1.185 49 Q HN 0.796 nan 8.270 nan 0.000 0.401 50 E N 1.963 122.197 120.200 0.056 0.000 2.285 50 E HA 0.665 5.016 4.350 0.001 0.000 0.254 50 E C -1.042 175.541 176.600 -0.028 0.000 1.011 50 E CA -0.974 55.437 56.400 0.019 0.000 0.873 50 E CB 1.471 31.177 29.700 0.011 0.000 1.229 50 E HN 0.549 nan 8.360 nan 0.000 0.422 51 S N -0.685 114.992 115.700 -0.037 0.000 2.564 51 S HA 0.401 4.871 4.470 0.001 0.000 0.274 51 S C -0.014 174.551 174.600 -0.059 0.000 1.124 51 S CA -0.594 57.573 58.200 -0.056 0.000 0.869 51 S CB 1.138 64.318 63.200 -0.032 0.000 1.105 51 S HN 0.722 nan 8.310 nan 0.000 0.472 52 T N -0.084 114.430 114.554 -0.066 0.000 2.667 52 T HA 0.460 4.811 4.350 0.001 0.000 0.305 52 T C 0.780 175.456 174.700 -0.041 0.000 1.022 52 T CA -0.796 61.280 62.100 -0.040 0.000 0.995 52 T CB -0.504 68.364 68.868 0.000 0.000 1.026 52 T HN 0.669 nan 8.240 nan 0.000 0.527 53 I N 1.380 121.936 120.570 -0.024 0.000 2.996 53 I HA 0.158 4.329 4.170 0.001 0.000 0.311 53 I C 1.829 177.910 176.117 -0.059 0.000 1.219 53 I CA 1.182 62.465 61.300 -0.029 0.000 1.452 53 I CB -0.718 37.274 38.000 -0.013 0.000 1.319 53 I HN 1.107 nan 8.210 nan 0.000 0.564 54 G N 4.744 113.513 108.800 -0.051 0.000 2.212 54 G HA2 -0.174 3.786 3.960 0.001 0.000 0.267 54 G HA3 -0.174 3.786 3.960 0.001 0.000 0.267 54 G C 0.804 175.655 174.900 -0.082 0.000 1.002 54 G CA 0.510 45.572 45.100 -0.063 0.000 0.729 54 G HN 1.904 nan 8.290 nan 0.000 0.517 55 A N -2.325 120.450 122.820 -0.075 0.000 2.596 55 A HA 0.081 4.401 4.320 0.001 0.000 0.300 55 A C 2.205 179.707 177.584 -0.136 0.000 1.495 55 A CA 1.825 53.816 52.037 -0.077 0.000 0.769 55 A CB -1.613 17.360 19.000 -0.044 0.000 1.047 55 A HN 2.389 nan 8.150 nan 0.000 0.436 56 A N -1.052 121.620 122.820 -0.247 0.000 1.929 56 A HA 0.432 4.752 4.320 0.001 0.000 0.216 56 A C 0.570 177.756 177.584 -0.663 0.000 1.176 56 A CA 1.408 53.127 52.037 -0.530 0.000 0.628 56 A CB -0.044 18.497 19.000 -0.765 0.000 0.816 56 A HN 1.088 nan 8.150 nan 0.000 0.444 57 F N -1.014 118.941 119.950 0.008 0.000 2.556 57 F HA 0.573 5.100 4.527 0.001 0.000 0.314 57 F C -0.466 175.269 175.800 -0.109 0.000 1.106 57 F CA -1.263 56.744 58.000 0.011 0.000 0.911 57 F CB 1.519 40.581 39.000 0.103 0.000 1.190 57 F HN -0.118 nan 8.300 nan 0.000 0.448 58 L N 3.089 124.391 121.223 0.132 0.000 2.264 58 L HA 0.618 4.959 4.340 0.001 0.000 0.289 58 L C 0.054 176.866 176.870 -0.097 0.000 1.044 58 L CA -0.574 54.270 54.840 0.006 0.000 0.807 58 L CB 1.327 43.416 42.059 0.050 0.000 1.192 58 L HN 0.733 nan 8.230 nan 0.000 0.425 59 T N 0.320 114.756 114.554 -0.197 0.000 2.856 59 T HA 0.649 4.999 4.350 0.001 0.000 0.283 59 T C -0.638 174.022 174.700 -0.066 0.000 1.008 59 T CA -0.823 61.113 62.100 -0.275 0.000 0.997 59 T CB 2.477 71.053 68.868 -0.487 0.000 0.992 59 T HN 0.506 nan 8.240 nan 0.000 0.454 60 Q N 0.994 120.805 119.800 0.018 0.000 2.284 60 Q HA 0.523 4.863 4.340 0.001 0.000 0.269 60 Q C -1.472 174.611 176.000 0.138 0.000 1.026 60 Q CA -0.356 55.494 55.803 0.079 0.000 0.831 60 Q CB 2.257 31.038 28.738 0.072 0.000 1.322 60 Q HN 0.833 nan 8.270 nan 0.000 0.419 61 T N 2.721 117.363 114.554 0.146 0.000 2.795 61 T HA 0.689 5.039 4.350 0.001 0.000 0.282 61 T C -0.975 173.832 174.700 0.179 0.000 0.980 61 T CA -0.446 61.760 62.100 0.177 0.000 1.012 61 T CB 1.039 69.996 68.868 0.148 0.000 0.936 61 T HN 0.397 nan 8.240 nan 0.000 0.457 62 V N 2.163 122.202 119.914 0.209 0.000 2.656 62 V HA 0.413 4.534 4.120 0.001 0.000 0.307 62 V C -0.324 175.855 176.094 0.142 0.000 1.051 62 V CA -0.905 61.492 62.300 0.161 0.000 0.893 62 V CB 2.023 33.938 31.823 0.153 0.000 0.999 62 V HN 0.994 nan 8.190 nan 0.000 0.426 63 C N 5.739 125.108 119.300 0.115 0.000 2.281 63 C HA 0.563 5.024 4.460 0.001 0.000 0.325 63 C C 0.188 175.229 174.990 0.085 0.000 1.282 63 C CA -0.668 58.407 59.018 0.095 0.000 1.640 63 C CB -0.110 27.695 27.740 0.108 0.000 2.288 63 C HN 0.774 nan 8.230 nan 0.000 0.507 64 L N 6.952 128.183 121.223 0.014 0.000 2.325 64 L HA 0.231 4.571 4.340 0.001 0.000 0.284 64 L C 0.816 177.707 176.870 0.035 0.000 1.089 64 L CA 0.177 55.019 54.840 0.005 0.000 0.836 64 L CB 0.032 42.045 42.059 -0.077 0.000 1.184 64 L HN 0.800 nan 8.230 nan 0.000 0.444 65 D N 2.636 123.055 120.400 0.032 0.000 3.470 65 D HA -0.333 4.307 4.640 0.001 0.000 0.161 65 D C 0.659 177.031 176.300 0.120 0.000 1.030 65 D CA 2.271 56.301 54.000 0.051 0.000 0.977 65 D CB -0.090 40.725 40.800 0.026 0.000 0.484 65 D HN 0.927 nan 8.370 nan 0.000 0.467 66 D N -0.610 119.842 120.400 0.085 0.000 2.349 66 D HA 0.076 4.717 4.640 0.001 0.000 0.214 66 D C 0.675 177.004 176.300 0.048 0.000 1.063 66 D CA 0.621 54.668 54.000 0.078 0.000 0.847 66 D CB -0.130 40.709 40.800 0.065 0.000 0.933 66 D HN 0.449 nan 8.370 nan 0.000 0.513 67 T N -1.683 112.895 114.554 0.040 0.000 2.680 67 T HA 0.162 4.513 4.350 0.001 0.000 0.314 67 T C 1.071 175.786 174.700 0.027 0.000 1.045 67 T CA 0.074 62.191 62.100 0.028 0.000 1.025 67 T CB 0.744 69.624 68.868 0.019 0.000 1.000 67 T HN 0.194 nan 8.240 nan 0.000 0.535 68 T N -1.419 113.152 114.554 0.029 0.000 3.218 68 T HA 0.462 4.812 4.350 0.001 0.000 0.236 68 T C -0.234 174.493 174.700 0.045 0.000 1.005 68 T CA -0.789 61.328 62.100 0.028 0.000 1.055 68 T CB -0.884 67.998 68.868 0.024 0.000 1.136 68 T HN 0.445 nan 8.240 nan 0.000 0.577 69 V N 1.871 121.801 119.914 0.027 0.000 2.304 69 V HA 0.432 4.553 4.120 0.001 0.000 0.278 69 V C 0.033 176.096 176.094 -0.051 0.000 1.018 69 V CA -1.024 61.294 62.300 0.031 0.000 0.814 69 V CB 1.315 33.087 31.823 -0.085 0.000 1.021 69 V HN 0.565 nan 8.190 nan 0.000 0.440 70 K N 4.617 125.045 120.400 0.046 0.000 2.240 70 K HA 0.532 4.853 4.320 0.001 0.000 0.271 70 K C -1.326 175.426 176.600 0.253 0.000 1.018 70 K CA -0.523 55.814 56.287 0.084 0.000 0.874 70 K CB 0.728 33.279 32.500 0.085 0.000 1.098 70 K HN 0.352 nan 8.250 nan 0.000 0.458 71 F N 2.572 122.684 119.950 0.271 0.000 2.408 71 F HA 0.214 4.741 4.527 0.001 0.000 0.344 71 F C 0.522 176.469 175.800 0.244 0.000 1.112 71 F CA -0.937 57.237 58.000 0.290 0.000 1.096 71 F CB 1.395 40.572 39.000 0.295 0.000 1.129 71 F HN 0.553 nan 8.300 nan 0.000 0.486 72 E N 4.728 125.205 120.200 0.462 0.000 2.035 72 E HA 0.362 4.712 4.350 0.001 0.000 0.271 72 E C -0.848 176.009 176.600 0.429 0.000 0.953 72 E CA -0.302 56.330 56.400 0.386 0.000 0.777 72 E CB 0.409 30.344 29.700 0.392 0.000 1.104 72 E HN 0.507 nan 8.360 nan 0.000 0.408 73 I N 4.896 125.673 120.570 0.346 0.000 2.352 73 I HA 0.186 4.357 4.170 0.001 0.000 0.290 73 I C -0.391 175.923 176.117 0.328 0.000 1.036 73 I CA -0.555 60.926 61.300 0.302 0.000 1.336 73 I CB 0.351 38.496 38.000 0.241 0.000 1.407 73 I HN 0.433 nan 8.210 nan 0.000 0.497 74 W N 5.401 126.677 121.300 -0.041 0.000 2.449 74 W HA 0.502 5.162 4.660 0.001 0.000 0.331 74 W C -0.025 176.514 176.519 0.034 0.000 1.119 74 W CA -0.169 57.136 57.345 -0.068 0.000 1.240 74 W CB 0.838 30.082 29.460 -0.359 0.000 1.251 74 W HN 0.359 nan 8.180 nan 0.000 0.576 75 D N -0.434 120.194 120.400 0.381 0.000 2.623 75 D HA 0.352 4.992 4.640 0.001 0.000 0.241 75 D C -0.566 175.962 176.300 0.379 0.000 1.241 75 D CA -0.409 53.794 54.000 0.338 0.000 0.788 75 D CB 1.466 42.376 40.800 0.184 0.000 1.413 75 D HN 0.252 nan 8.370 nan 0.000 0.429 76 T N -1.396 113.290 114.554 0.220 0.000 2.862 76 T HA 0.672 5.022 4.350 0.001 0.000 0.276 76 T C 0.683 175.464 174.700 0.135 0.000 0.974 76 T CA -0.134 62.084 62.100 0.196 0.000 0.966 76 T CB 1.446 70.320 68.868 0.010 0.000 1.072 76 T HN 0.429 nan 8.240 nan 0.000 0.538 77 A N -0.773 122.108 122.820 0.101 0.000 2.545 77 A HA 0.655 4.975 4.320 0.001 0.000 0.277 77 A C 1.509 179.124 177.584 0.052 0.000 1.301 77 A CA 0.055 52.122 52.037 0.050 0.000 0.935 77 A CB -1.175 17.828 19.000 0.006 0.000 1.093 77 A HN 2.147 nan 8.150 nan 0.000 0.519 78 G N -0.811 108.017 108.800 0.048 0.000 2.130 78 G HA2 -0.261 3.700 3.960 0.001 0.000 0.216 78 G HA3 -0.261 3.700 3.960 0.001 0.000 0.216 78 G C 0.573 175.515 174.900 0.069 0.000 0.999 78 G CA 0.472 45.591 45.100 0.031 0.000 0.686 78 G HN 0.463 nan 8.290 nan 0.000 0.515 79 Q N 0.356 120.227 119.800 0.119 0.000 2.230 79 Q HA 0.051 4.391 4.340 0.001 0.000 0.202 79 Q C 2.444 178.570 176.000 0.211 0.000 0.963 79 Q CA 1.452 57.401 55.803 0.244 0.000 0.866 79 Q CB -0.107 28.781 28.738 0.250 0.000 0.931 79 Q HN 0.771 nan 8.270 nan 0.000 0.452 80 E N 1.098 121.369 120.200 0.118 0.000 2.219 80 E HA -0.302 4.048 4.350 0.001 0.000 0.198 80 E C 1.681 178.322 176.600 0.068 0.000 0.998 80 E CA 1.462 57.965 56.400 0.171 0.000 0.818 80 E CB -0.271 29.471 29.700 0.070 0.000 0.741 80 E HN 0.330 nan 8.360 nan 0.000 0.477 81 R N -0.313 120.120 120.500 -0.112 0.000 2.200 81 R HA -0.167 4.174 4.340 0.001 0.000 0.234 81 R C 0.958 176.937 176.300 -0.534 0.000 1.127 81 R CA 1.607 57.477 56.100 -0.384 0.000 0.989 81 R CB -0.126 29.774 30.300 -0.666 0.000 0.869 81 R HN 0.287 nan 8.270 nan 0.000 0.459 82 Y N -2.684 117.549 120.300 -0.112 0.000 2.572 82 Y HA 0.357 4.908 4.550 0.000 0.000 0.274 82 Y C 0.356 175.937 175.900 -0.531 0.000 1.135 82 Y CA -0.467 57.400 58.100 -0.388 0.000 1.230 82 Y CB 0.587 38.660 38.460 -0.645 0.000 1.293 82 Y HN -0.011 nan 8.280 nan 0.000 0.501 83 H N -1.102 118.108 119.070 0.233 0.000 2.949 83 H HA 0.484 5.040 4.556 0.001 0.000 0.356 83 H C 0.015 175.455 175.328 0.187 0.000 1.212 83 H CA -0.553 55.602 56.048 0.179 0.000 1.136 83 H CB 1.418 31.283 29.762 0.172 0.000 1.869 83 H HN 0.019 nan 8.280 nan 0.000 0.556 84 S N 0.515 116.387 115.700 0.287 0.000 2.632 84 S HA 0.368 4.838 4.470 0.001 0.000 0.254 84 S C 0.307 175.112 174.600 0.341 0.000 1.291 84 S CA -0.669 57.685 58.200 0.256 0.000 0.974 84 S CB 0.283 63.572 63.200 0.148 0.000 1.016 84 S HN 0.383 nan 8.310 nan 0.000 0.579 85 L N 0.327 121.781 121.223 0.385 0.000 2.342 85 L HA 0.657 4.997 4.340 0.001 0.000 0.271 85 L C 0.422 177.485 176.870 0.322 0.000 1.008 85 L CA -1.186 53.812 54.840 0.263 0.000 0.818 85 L CB 1.670 43.733 42.059 0.007 0.000 1.296 85 L HN 0.902 nan 8.230 nan 0.000 0.427 86 A N 3.975 126.953 122.820 0.263 0.000 2.445 86 A HA 0.470 4.790 4.320 0.001 0.000 0.242 86 A C -2.138 175.640 177.584 0.324 0.000 1.075 86 A CA -0.886 51.322 52.037 0.285 0.000 0.777 86 A CB -0.511 18.681 19.000 0.321 0.000 1.013 86 A HN 0.462 nan 8.150 nan 0.000 0.493 90 Y N 1.768 121.991 120.300 -0.128 0.000 2.293 90 Y HA 0.055 4.605 4.550 0.001 0.000 0.291 90 Y C 1.428 177.181 175.900 -0.244 0.000 1.137 90 Y CA 1.477 59.477 58.100 -0.167 0.000 1.202 90 Y CB -0.411 38.043 38.460 -0.011 0.000 0.990 90 Y HN -0.086 nan 8.280 nan 0.000 0.537 91 R N 0.822 121.280 120.500 -0.069 0.000 2.494 91 R HA -0.010 4.330 4.340 0.001 0.000 0.291 91 R C 1.264 177.457 176.300 -0.180 0.000 0.953 91 R CA 1.089 57.135 56.100 -0.090 0.000 1.098 91 R CB -0.367 29.891 30.300 -0.071 0.000 0.911 91 R HN 0.650 nan 8.270 nan 0.000 0.407 92 G N 2.219 110.958 108.800 -0.103 0.000 2.196 92 G HA2 -0.378 3.582 3.960 0.001 0.000 0.268 92 G HA3 -0.378 3.582 3.960 0.001 0.000 0.268 92 G C 0.240 175.067 174.900 -0.121 0.000 0.975 92 G CA 0.372 45.413 45.100 -0.099 0.000 0.648 92 G HN 0.980 nan 8.290 nan 0.000 0.538 93 A N -0.613 122.106 122.820 -0.169 0.000 2.498 93 A HA 0.597 4.918 4.320 0.001 0.000 0.239 93 A C 1.032 178.584 177.584 -0.054 0.000 1.068 93 A CA 1.314 53.249 52.037 -0.171 0.000 0.766 93 A CB 0.273 19.146 19.000 -0.211 0.000 1.003 93 A HN 0.573 nan 8.150 nan 0.000 0.497 94 Q N -0.123 119.675 119.800 -0.003 0.000 2.157 94 Q HA 0.418 4.758 4.340 0.001 0.000 0.235 94 Q C 0.013 176.008 176.000 -0.009 0.000 0.803 94 Q CA 0.528 56.363 55.803 0.054 0.000 0.967 94 Q CB 0.943 29.812 28.738 0.218 0.000 1.150 94 Q HN 0.904 nan 8.270 nan 0.000 0.482 95 A N 0.407 123.187 122.820 -0.067 0.000 2.594 95 A HA 0.933 5.253 4.320 0.001 0.000 0.291 95 A C -1.666 175.819 177.584 -0.166 0.000 1.105 95 A CA -0.303 51.647 52.037 -0.145 0.000 0.694 95 A CB 1.696 20.547 19.000 -0.249 0.000 1.291 95 A HN 0.091 nan 8.150 nan 0.000 0.410 96 A N 0.185 122.901 122.820 -0.173 0.000 2.604 96 A HA 0.737 5.057 4.320 0.001 0.000 0.295 96 A C -1.564 175.911 177.584 -0.182 0.000 1.067 96 A CA -0.304 51.644 52.037 -0.149 0.000 0.683 96 A CB 0.857 19.823 19.000 -0.057 0.000 1.281 96 A HN 0.894 nan 8.150 nan 0.000 0.407 97 I N 1.817 122.277 120.570 -0.184 0.000 2.411 97 I HA 0.344 4.514 4.170 0.001 0.000 0.284 97 I C -0.765 175.296 176.117 -0.093 0.000 1.012 97 I CA -0.872 60.314 61.300 -0.191 0.000 1.119 97 I CB 1.896 39.693 38.000 -0.339 0.000 1.261 97 I HN 0.352 nan 8.210 nan 0.000 0.448 98 V N 7.475 127.381 119.914 -0.014 0.000 2.406 98 V HA 0.297 4.417 4.120 0.001 0.000 0.272 98 V C 0.250 176.385 176.094 0.068 0.000 1.043 98 V CA -0.465 61.860 62.300 0.042 0.000 0.915 98 V CB 1.420 33.338 31.823 0.158 0.000 0.988 98 V HN 0.377 nan 8.190 nan 0.000 0.466 99 V N 6.143 126.065 119.914 0.014 0.000 2.630 99 V HA 0.661 4.781 4.120 0.001 0.000 0.305 99 V C -0.492 175.684 176.094 0.137 0.000 1.046 99 V CA -0.598 61.707 62.300 0.009 0.000 0.934 99 V CB 1.570 33.352 31.823 -0.069 0.000 1.003 99 V HN 0.895 nan 8.190 nan 0.000 0.451 100 Y N 0.081 120.435 120.300 0.090 0.000 2.677 100 Y HA 0.790 5.340 4.550 0.000 0.000 0.334 100 Y C -1.162 174.793 175.900 0.092 0.000 1.154 100 Y CA -1.588 56.582 58.100 0.117 0.000 1.070 100 Y CB 1.482 40.076 38.460 0.222 0.000 1.294 100 Y HN 0.496 nan 8.280 nan 0.000 0.475 101 D N 1.516 122.073 120.400 0.262 0.000 2.303 101 D HA 0.227 4.867 4.640 0.001 0.000 0.236 101 D C 0.808 177.255 176.300 0.245 0.000 1.068 101 D CA -0.614 53.457 54.000 0.118 0.000 0.830 101 D CB 1.325 42.190 40.800 0.109 0.000 1.109 101 D HN 0.782 nan 8.370 nan 0.000 0.496 102 I N 1.341 121.973 120.570 0.103 0.000 2.756 102 I HA -0.047 4.123 4.170 0.001 0.000 0.262 102 I C 1.234 177.436 176.117 0.142 0.000 1.225 102 I CA 0.969 62.393 61.300 0.207 0.000 1.472 102 I CB -0.321 37.743 38.000 0.108 0.000 1.094 102 I HN 0.310 nan 8.210 nan 0.000 0.454 103 T N -1.476 113.139 114.554 0.102 0.000 3.244 103 T HA 0.182 4.532 4.350 0.001 0.000 0.254 103 T C 0.369 175.116 174.700 0.079 0.000 1.024 103 T CA -0.495 61.648 62.100 0.073 0.000 0.920 103 T CB -0.681 68.216 68.868 0.049 0.000 1.042 103 T HN 0.455 nan 8.240 nan 0.000 0.572 104 N N 1.046 119.816 118.700 0.116 0.000 2.664 104 N HA 0.121 4.862 4.740 0.001 0.000 0.268 104 N C 0.351 175.940 175.510 0.132 0.000 1.222 104 N CA -0.269 52.847 53.050 0.110 0.000 0.805 104 N CB 1.709 40.264 38.487 0.114 0.000 1.399 104 N HN 0.347 nan 8.380 nan 0.000 0.547 105 E N 1.257 121.511 120.200 0.090 0.000 2.110 105 E HA -0.207 4.143 4.350 0.001 0.000 0.193 105 E C 0.954 177.613 176.600 0.098 0.000 0.988 105 E CA 0.926 57.380 56.400 0.090 0.000 0.804 105 E CB 0.425 30.156 29.700 0.052 0.000 0.745 105 E HN 0.675 nan 8.360 nan 0.000 0.458 106 E N 1.113 121.355 120.200 0.069 0.000 2.038 106 E HA -0.215 4.135 4.350 0.001 0.000 0.195 106 E C 2.221 178.858 176.600 0.061 0.000 1.000 106 E CA 1.737 58.163 56.400 0.043 0.000 0.803 106 E CB 0.013 29.735 29.700 0.038 0.000 0.750 106 E HN 0.244 nan 8.360 nan 0.000 0.448 107 S N -0.002 115.769 115.700 0.119 0.000 2.400 107 S HA -0.201 4.269 4.470 0.001 0.000 0.232 107 S C 1.896 176.606 174.600 0.183 0.000 1.025 107 S CA 1.041 59.345 58.200 0.174 0.000 0.993 107 S CB -0.603 62.730 63.200 0.221 0.000 0.808 107 S HN 0.419 nan 8.310 nan 0.000 0.478 108 F N 2.938 122.850 119.950 -0.063 0.000 2.186 108 F HA 0.236 4.764 4.527 0.000 0.000 0.299 108 F C 2.441 178.065 175.800 -0.293 0.000 1.090 108 F CA 0.392 58.170 58.000 -0.370 0.000 1.307 108 F CB -0.958 37.669 39.000 -0.620 0.000 1.019 108 F HN 0.292 nan 8.300 nan 0.000 0.489 109 A N 1.032 123.656 122.820 -0.326 0.000 1.873 109 A HA -0.128 4.192 4.320 0.001 0.000 0.215 109 A C 2.356 179.740 177.584 -0.334 0.000 1.186 109 A CA 1.251 53.043 52.037 -0.408 0.000 0.616 109 A CB -0.556 18.325 19.000 -0.198 0.000 0.823 109 A HN 0.275 nan 8.150 nan 0.000 0.442 110 R N -0.092 120.315 120.500 -0.154 0.000 2.094 110 R HA -0.156 4.184 4.340 0.001 0.000 0.239 110 R C 2.427 178.729 176.300 0.003 0.000 1.137 110 R CA 1.550 57.604 56.100 -0.075 0.000 0.943 110 R CB -1.578 28.789 30.300 0.113 0.000 0.850 110 R HN 0.528 nan 8.270 nan 0.000 0.433 111 A N 1.935 124.820 122.820 0.107 0.000 1.940 111 A HA -0.265 4.056 4.320 0.001 0.000 0.221 111 A C 2.099 179.707 177.584 0.040 0.000 1.190 111 A CA 2.209 54.371 52.037 0.209 0.000 0.647 111 A CB -0.507 18.556 19.000 0.105 0.000 0.821 111 A HN 0.375 nan 8.150 nan 0.000 0.457 112 K N -0.679 119.534 120.400 -0.313 0.000 2.283 112 K HA -0.106 4.215 4.320 0.001 0.000 0.202 112 K C 1.707 178.249 176.600 -0.098 0.000 1.048 112 K CA 1.343 57.452 56.287 -0.296 0.000 0.948 112 K CB -0.284 31.820 32.500 -0.660 0.000 0.742 112 K HN 0.673 nan 8.250 nan 0.000 0.458 113 N N -0.219 118.383 118.700 -0.164 0.000 2.173 113 N HA -0.111 4.630 4.740 0.001 0.000 0.184 113 N C 1.543 176.958 175.510 -0.159 0.000 1.025 113 N CA 0.775 53.693 53.050 -0.220 0.000 0.852 113 N CB -0.061 38.194 38.487 -0.386 0.000 0.998 113 N HN 0.246 nan 8.380 nan 0.000 0.427 114 W N 1.239 122.549 121.300 0.016 0.000 2.342 114 W HA -0.136 4.524 4.660 0.000 0.000 0.297 114 W C 2.144 178.710 176.519 0.078 0.000 1.213 114 W CA 0.249 57.644 57.345 0.083 0.000 1.251 114 W CB -0.634 28.888 29.460 0.105 0.000 1.136 114 W HN -0.130 nan 8.180 nan 0.000 0.526 115 V N 0.713 120.789 119.914 0.271 0.000 2.407 115 V HA -0.291 3.829 4.120 0.001 0.000 0.248 115 V C 2.147 178.292 176.094 0.084 0.000 1.055 115 V CA 1.879 64.287 62.300 0.180 0.000 1.049 115 V CB -0.733 31.211 31.823 0.201 0.000 0.662 115 V HN 0.195 nan 8.190 nan 0.000 0.455 116 K N -0.350 120.073 120.400 0.039 0.000 2.002 116 K HA -0.161 4.159 4.320 0.001 0.000 0.209 116 K C 2.240 178.797 176.600 -0.073 0.000 1.048 116 K CA 1.398 57.669 56.287 -0.025 0.000 0.930 116 K CB -0.239 32.228 32.500 -0.055 0.000 0.714 116 K HN 0.369 nan 8.250 nan 0.000 0.438 117 E N 1.293 121.435 120.200 -0.096 0.000 2.085 117 E HA -0.177 4.173 4.350 0.001 0.000 0.194 117 E C 2.116 178.507 176.600 -0.348 0.000 0.994 117 E CA 0.789 57.052 56.400 -0.229 0.000 0.801 117 E CB -0.361 29.220 29.700 -0.200 0.000 0.743 117 E HN 0.274 nan 8.360 nan 0.000 0.453 118 L N 0.810 121.968 121.223 -0.109 0.000 1.963 118 L HA -0.312 4.028 4.340 0.001 0.000 0.220 118 L C 2.561 179.387 176.870 -0.073 0.000 1.076 118 L CA 1.793 56.623 54.840 -0.016 0.000 0.772 118 L CB -0.379 41.764 42.059 0.139 0.000 0.892 118 L HN 0.203 nan 8.230 nan 0.000 0.435 119 Q N -1.163 118.609 119.800 -0.046 0.000 2.297 119 Q HA -0.275 4.065 4.340 0.001 0.000 0.208 119 Q C 2.112 178.067 176.000 -0.074 0.000 0.981 119 Q CA 1.484 57.259 55.803 -0.047 0.000 0.876 119 Q CB -0.082 28.633 28.738 -0.037 0.000 0.921 119 Q HN 0.267 nan 8.270 nan 0.000 0.446 120 R N 0.361 120.788 120.500 -0.120 0.000 2.100 120 R HA -0.041 4.299 4.340 0.001 0.000 0.220 120 R C 1.443 177.663 176.300 -0.134 0.000 1.091 120 R CA 1.519 57.542 56.100 -0.127 0.000 0.986 120 R CB 0.326 30.532 30.300 -0.157 0.000 0.888 120 R HN 0.238 nan 8.270 nan 0.000 0.444 121 Q N -1.325 118.357 119.800 -0.197 0.000 2.353 121 Q HA 0.393 4.733 4.340 0.001 0.000 0.240 121 Q C 0.017 175.992 176.000 -0.041 0.000 0.868 121 Q CA 0.198 55.912 55.803 -0.148 0.000 0.944 121 Q CB 1.089 29.650 28.738 -0.296 0.000 1.104 121 Q HN 0.232 nan 8.270 nan 0.000 0.531 122 A N 1.431 124.234 122.820 -0.029 0.000 2.257 122 A HA 0.491 4.811 4.320 0.001 0.000 0.290 122 A C 0.312 177.888 177.584 -0.014 0.000 1.201 122 A CA -0.388 51.651 52.037 0.004 0.000 0.863 122 A CB 0.341 19.357 19.000 0.026 0.000 1.256 122 A HN 0.231 nan 8.150 nan 0.000 0.506 123 S N 0.284 115.977 115.700 -0.011 0.000 2.585 123 S HA 0.259 4.730 4.470 0.001 0.000 0.273 123 S C -1.443 173.153 174.600 -0.005 0.000 1.339 123 S CA -0.292 57.905 58.200 -0.005 0.000 1.028 123 S CB 0.493 63.696 63.200 0.005 0.000 0.906 123 S HN 0.542 nan 8.310 nan 0.000 0.528 124 P HA -0.125 nan 4.420 nan 0.000 0.223 124 P C 0.228 177.526 177.300 -0.003 0.000 1.144 124 P CA 1.354 64.450 63.100 -0.007 0.000 0.783 124 P CB -0.482 31.215 31.700 -0.005 0.000 0.771 125 N N -1.125 117.578 118.700 0.005 0.000 2.234 125 N HA 0.104 4.845 4.740 0.001 0.000 0.227 125 N C 0.511 176.024 175.510 0.005 0.000 1.151 125 N CA -0.561 52.494 53.050 0.009 0.000 0.865 125 N CB -0.665 37.836 38.487 0.024 0.000 1.066 125 N HN 0.106 nan 8.380 nan 0.000 0.515 126 I N 1.095 121.664 120.570 -0.002 0.000 2.710 126 I HA 0.010 4.181 4.170 0.001 0.000 0.286 126 I C -0.470 175.631 176.117 -0.027 0.000 1.181 126 I CA -0.285 61.008 61.300 -0.012 0.000 1.430 126 I CB 0.667 38.658 38.000 -0.014 0.000 1.367 126 I HN -0.107 nan 8.210 nan 0.000 0.577 127 V N 8.949 128.836 119.914 -0.046 0.000 2.406 127 V HA 0.321 4.441 4.120 0.001 0.000 0.272 127 V C 0.273 176.323 176.094 -0.073 0.000 1.043 127 V CA -0.284 61.980 62.300 -0.061 0.000 0.915 127 V CB 1.012 32.786 31.823 -0.081 0.000 0.988 127 V HN 0.454 nan 8.190 nan 0.000 0.466 128 I N 4.334 124.870 120.570 -0.057 0.000 2.404 128 I HA 0.744 4.915 4.170 0.001 0.000 0.293 128 I C 0.266 176.351 176.117 -0.053 0.000 0.992 128 I CA -0.491 60.778 61.300 -0.052 0.000 1.149 128 I CB 1.857 39.845 38.000 -0.020 0.000 1.315 128 I HN 0.637 nan 8.210 nan 0.000 0.446 129 A N 6.340 129.113 122.820 -0.077 0.000 2.337 129 A HA 0.803 5.123 4.320 0.001 0.000 0.329 129 A C -1.215 176.368 177.584 -0.000 0.000 1.146 129 A CA -0.517 51.481 52.037 -0.065 0.000 0.800 129 A CB 1.534 20.433 19.000 -0.168 0.000 1.220 129 A HN 0.616 nan 8.150 nan 0.000 0.472 130 L N 2.032 123.319 121.223 0.106 0.000 2.305 130 L HA 0.666 5.006 4.340 0.001 0.000 0.284 130 L C 0.084 177.102 176.870 0.247 0.000 1.013 130 L CA 0.141 55.127 54.840 0.245 0.000 0.819 130 L CB 1.766 44.063 42.059 0.396 0.000 1.227 130 L HN 0.594 nan 8.230 nan 0.000 0.417 131 S N 3.396 119.168 115.700 0.119 0.000 2.433 131 S HA 0.734 5.204 4.470 0.001 0.000 0.310 131 S C 0.088 174.549 174.600 -0.231 0.000 1.097 131 S CA -0.304 57.854 58.200 -0.071 0.000 1.103 131 S CB 0.798 63.904 63.200 -0.156 0.000 0.992 131 S HN 0.934 nan 8.310 nan 0.000 0.469 132 G N 4.243 112.856 108.800 -0.312 0.000 2.696 132 G HA2 0.289 4.249 3.960 0.001 0.000 0.329 132 G HA3 0.289 4.249 3.960 0.001 0.000 0.329 132 G C -0.154 174.478 174.900 -0.447 0.000 0.973 132 G CA -0.573 44.071 45.100 -0.760 0.000 1.257 132 G HN 0.691 nan 8.290 nan 0.000 0.456 133 N N 1.176 119.618 118.700 -0.431 0.000 2.476 133 N HA 0.322 5.063 4.740 0.001 0.000 0.276 133 N C 0.885 176.314 175.510 -0.135 0.000 1.204 133 N CA -0.621 52.301 53.050 -0.212 0.000 0.974 133 N CB 0.659 39.050 38.487 -0.159 0.000 1.204 133 N HN 0.428 nan 8.380 nan 0.000 0.543 134 K N -0.811 119.544 120.400 -0.075 0.000 3.341 134 K HA -0.226 4.095 4.320 0.001 0.000 0.305 134 K C 0.740 177.325 176.600 -0.025 0.000 1.270 134 K CA 0.627 56.891 56.287 -0.037 0.000 0.897 134 K CB -1.936 30.550 32.500 -0.023 0.000 1.264 134 K HN 0.551 nan 8.250 nan 0.000 0.468 135 A N 2.083 124.882 122.820 -0.035 0.000 2.093 135 A HA -0.259 4.061 4.320 0.001 0.000 0.222 135 A C 1.837 179.423 177.584 0.002 0.000 1.162 135 A CA 2.147 54.179 52.037 -0.008 0.000 0.655 135 A CB -0.473 18.522 19.000 -0.009 0.000 0.805 135 A HN 0.633 nan 8.150 nan 0.000 0.461 136 D N -0.127 120.270 120.400 -0.005 0.000 2.350 136 D HA -0.108 4.533 4.640 0.001 0.000 0.216 136 D C 0.964 177.266 176.300 0.004 0.000 0.968 136 D CA 0.650 54.650 54.000 -0.001 0.000 0.894 136 D CB -0.339 40.459 40.800 -0.003 0.000 0.909 136 D HN 0.517 nan 8.370 nan 0.000 0.520 137 L N 0.775 122.002 121.223 0.006 0.000 3.001 137 L HA 0.344 4.685 4.340 0.001 0.000 0.234 137 L C 1.956 178.837 176.870 0.018 0.000 1.321 137 L CA -0.417 54.430 54.840 0.011 0.000 1.138 137 L CB 0.327 42.394 42.059 0.012 0.000 1.503 137 L HN -0.054 nan 8.230 nan 0.000 0.487 138 A N 1.151 123.982 122.820 0.019 0.000 2.070 138 A HA -0.200 4.120 4.320 0.001 0.000 0.220 138 A C 2.141 179.739 177.584 0.024 0.000 1.159 138 A CA 1.699 53.752 52.037 0.026 0.000 0.656 138 A CB -0.409 18.606 19.000 0.025 0.000 0.800 138 A HN 0.726 nan 8.150 nan 0.000 0.453 139 N N -0.120 118.591 118.700 0.018 0.000 2.459 139 N HA -0.117 4.624 4.740 0.001 0.000 0.181 139 N C 0.791 176.311 175.510 0.018 0.000 1.046 139 N CA 1.104 54.163 53.050 0.015 0.000 0.904 139 N CB -0.237 38.257 38.487 0.011 0.000 0.964 139 N HN 0.485 nan 8.380 nan 0.000 0.444 140 K N 0.572 120.985 120.400 0.021 0.000 2.498 140 K HA 0.145 4.466 4.320 0.001 0.000 0.207 140 K C 0.187 176.805 176.600 0.031 0.000 1.033 140 K CA -0.508 55.793 56.287 0.023 0.000 1.138 140 K CB 0.730 33.243 32.500 0.022 0.000 0.860 140 K HN 0.150 nan 8.250 nan 0.000 0.490 141 R N 0.516 121.037 120.500 0.034 0.000 2.697 141 R HA -0.052 4.289 4.340 0.001 0.000 0.265 141 R C 0.316 176.639 176.300 0.037 0.000 1.009 141 R CA 0.840 56.967 56.100 0.044 0.000 1.099 141 R CB 0.500 30.829 30.300 0.048 0.000 0.965 141 R HN 0.230 nan 8.270 nan 0.000 0.428 142 A N 3.780 126.625 122.820 0.041 0.000 2.591 142 A HA 0.221 4.541 4.320 0.001 0.000 0.204 142 A C -0.785 176.796 177.584 -0.006 0.000 1.410 142 A CA -0.211 51.842 52.037 0.025 0.000 1.065 142 A CB 0.783 19.806 19.000 0.039 0.000 1.362 142 A HN 0.357 nan 8.150 nan 0.000 0.566 143 V N 2.238 122.141 119.914 -0.018 0.000 2.444 143 V HA 0.324 4.445 4.120 0.001 0.000 0.294 143 V C -1.367 174.674 176.094 -0.089 0.000 1.022 143 V CA -1.162 61.050 62.300 -0.147 0.000 0.850 143 V CB 1.590 33.222 31.823 -0.319 0.000 0.992 143 V HN 0.280 nan 8.190 nan 0.000 0.426 144 D N 3.250 123.588 120.400 -0.103 0.000 2.417 144 D HA 0.044 4.684 4.640 0.001 0.000 0.250 144 D C 0.859 177.171 176.300 0.021 0.000 1.166 144 D CA 0.083 54.081 54.000 -0.003 0.000 0.881 144 D CB 0.994 41.794 40.800 -0.000 0.000 1.164 144 D HN 0.509 nan 8.370 nan 0.000 0.467 145 F N 2.898 122.865 119.950 0.028 0.000 2.063 145 F HA -0.370 4.157 4.527 0.000 0.000 0.297 145 F C 2.255 178.090 175.800 0.058 0.000 1.099 145 F CA 2.102 60.185 58.000 0.139 0.000 1.220 145 F CB 0.021 39.115 39.000 0.158 0.000 0.972 145 F HN 0.302 nan 8.300 nan 0.000 0.487 146 Q N 0.589 120.598 119.800 0.349 0.000 2.291 146 Q HA -0.167 4.173 4.340 0.001 0.000 0.205 146 Q C 2.091 178.092 176.000 0.001 0.000 0.970 146 Q CA 1.804 57.743 55.803 0.226 0.000 0.876 146 Q CB -0.460 28.390 28.738 0.187 0.000 0.935 146 Q HN 0.708 nan 8.270 nan 0.000 0.455 147 E N -0.999 119.147 120.200 -0.091 0.000 2.046 147 E HA -0.129 4.221 4.350 0.001 0.000 0.190 147 E C 1.699 178.154 176.600 -0.242 0.000 0.982 147 E CA 0.906 57.218 56.400 -0.147 0.000 0.800 147 E CB -0.185 29.390 29.700 -0.208 0.000 0.756 147 E HN 0.438 nan 8.360 nan 0.000 0.449 148 A N 0.687 123.184 122.820 -0.539 0.000 1.972 148 A HA -0.242 4.078 4.320 0.001 0.000 0.219 148 A C 2.073 179.188 177.584 -0.781 0.000 1.169 148 A CA 1.762 53.358 52.037 -0.734 0.000 0.635 148 A CB -0.510 17.802 19.000 -1.145 0.000 0.810 148 A HN 0.274 nan 8.150 nan 0.000 0.446 149 Q N 0.097 119.473 119.800 -0.707 0.000 2.230 149 Q HA -0.045 4.296 4.340 0.001 0.000 0.202 149 Q C 2.068 177.987 176.000 -0.134 0.000 0.963 149 Q CA 1.833 57.404 55.803 -0.386 0.000 0.866 149 Q CB -0.256 28.451 28.738 -0.052 0.000 0.931 149 Q HN 0.603 nan 8.270 nan 0.000 0.452 150 S N -0.569 115.084 115.700 -0.078 0.000 2.357 150 S HA -0.112 4.359 4.470 0.001 0.000 0.221 150 S C 1.480 176.083 174.600 0.005 0.000 1.031 150 S CA 0.891 59.085 58.200 -0.010 0.000 0.982 150 S CB -0.646 62.565 63.200 0.019 0.000 0.853 150 S HN 0.559 nan 8.310 nan 0.000 0.458 151 Y N 2.938 123.192 120.300 -0.077 0.000 2.097 151 Y HA -0.192 4.358 4.550 0.001 0.000 0.282 151 Y C 2.482 178.341 175.900 -0.067 0.000 1.152 151 Y CA 1.057 59.125 58.100 -0.053 0.000 1.136 151 Y CB -0.997 37.467 38.460 0.008 0.000 0.975 151 Y HN 0.198 nan 8.280 nan 0.000 0.498 152 A N 0.136 122.817 122.820 -0.233 0.000 1.877 152 A HA -0.208 4.113 4.320 0.001 0.000 0.216 152 A C 1.924 179.391 177.584 -0.196 0.000 1.186 152 A CA 2.087 53.971 52.037 -0.256 0.000 0.620 152 A CB -1.041 17.900 19.000 -0.099 0.000 0.822 152 A HN 0.542 nan 8.150 nan 0.000 0.443 153 D N 0.331 120.662 120.400 -0.116 0.000 2.149 153 D HA -0.109 4.531 4.640 0.001 0.000 0.198 153 D C 0.979 177.221 176.300 -0.097 0.000 0.990 153 D CA 1.394 55.353 54.000 -0.070 0.000 0.839 153 D CB -0.261 40.524 40.800 -0.026 0.000 0.948 153 D HN 0.405 nan 8.370 nan 0.000 0.460 154 D N -0.413 119.908 120.400 -0.132 0.000 2.363 154 D HA 0.009 4.649 4.640 0.001 0.000 0.226 154 D C 0.532 176.730 176.300 -0.169 0.000 1.020 154 D CA 0.383 54.310 54.000 -0.120 0.000 0.892 154 D CB 0.061 40.808 40.800 -0.087 0.000 0.900 154 D HN 0.221 nan 8.370 nan 0.000 0.531 155 N N -0.380 118.173 118.700 -0.245 0.000 2.240 155 N HA -0.006 4.735 4.740 0.001 0.000 0.240 155 N C -0.373 175.033 175.510 -0.174 0.000 1.277 155 N CA -0.041 52.857 53.050 -0.254 0.000 0.873 155 N CB 1.099 39.301 38.487 -0.474 0.000 1.222 155 N HN -0.246 nan 8.380 nan 0.000 0.507 156 S N 0.698 116.322 115.700 -0.126 0.000 3.581 156 S HA -0.168 4.303 4.470 0.001 0.000 0.354 156 S C 0.136 174.692 174.600 -0.074 0.000 1.059 156 S CA 0.537 58.689 58.200 -0.080 0.000 1.060 156 S CB -1.623 61.541 63.200 -0.061 0.000 0.908 156 S HN 0.345 nan 8.310 nan 0.000 0.475 157 L N 0.682 121.848 121.223 -0.094 0.000 2.334 157 L HA 0.625 4.966 4.340 0.001 0.000 0.275 157 L C 0.394 177.267 176.870 0.006 0.000 1.036 157 L CA -0.653 54.155 54.840 -0.053 0.000 0.807 157 L CB 1.186 43.198 42.059 -0.078 0.000 1.231 157 L HN 0.272 nan 8.230 nan 0.000 0.438 158 L N 2.754 123.992 121.223 0.025 0.000 2.257 158 L HA 0.434 4.775 4.340 0.001 0.000 0.290 158 L C -0.855 176.081 176.870 0.109 0.000 1.044 158 L CA -0.208 54.657 54.840 0.041 0.000 0.810 158 L CB 0.902 42.953 42.059 -0.013 0.000 1.193 158 L HN 0.450 nan 8.230 nan 0.000 0.425 162 T N -1.778 112.681 114.554 -0.158 0.000 2.864 162 T HA 0.686 5.036 4.350 0.001 0.000 0.299 162 T C -0.870 173.785 174.700 -0.075 0.000 1.166 162 T CA -0.883 61.152 62.100 -0.109 0.000 1.007 162 T CB 1.947 70.742 68.868 -0.121 0.000 1.219 162 T HN 0.240 nan 8.240 nan 0.000 0.506 163 S N -0.103 115.572 115.700 -0.041 0.000 2.746 163 S HA 0.579 5.049 4.470 0.001 0.000 0.273 163 S C 1.305 175.902 174.600 -0.005 0.000 1.172 163 S CA -0.098 58.086 58.200 -0.025 0.000 1.116 163 S CB 0.362 63.552 63.200 -0.017 0.000 1.057 163 S HN 1.200 nan 8.310 nan 0.000 0.483 164 A N 4.895 127.714 122.820 -0.002 0.000 1.997 164 A HA -0.166 4.154 4.320 0.001 0.000 0.221 164 A C 2.019 179.611 177.584 0.013 0.000 1.172 164 A CA 2.146 54.194 52.037 0.018 0.000 0.645 164 A CB -0.519 18.491 19.000 0.016 0.000 0.813 164 A HN 0.821 nan 8.150 nan 0.000 0.454 165 K N -0.748 119.654 120.400 0.003 0.000 2.001 165 K HA -0.135 4.185 4.320 0.001 0.000 0.208 165 K C 2.025 178.626 176.600 0.002 0.000 1.048 165 K CA 1.977 58.265 56.287 0.002 0.000 0.932 165 K CB -0.301 32.198 32.500 -0.001 0.000 0.715 165 K HN 0.577 nan 8.250 nan 0.000 0.437 166 T N -1.713 112.842 114.554 0.002 0.000 3.065 166 T HA 0.107 4.458 4.350 0.001 0.000 0.252 166 T C 0.483 175.187 174.700 0.006 0.000 1.099 166 T CA 0.453 62.554 62.100 0.001 0.000 1.063 166 T CB -0.398 68.470 68.868 -0.001 0.000 0.948 166 T HN 0.549 nan 8.240 nan 0.000 0.506 170 V N 1.539 121.490 119.914 0.060 0.000 2.223 170 V HA -0.199 3.921 4.120 0.001 0.000 0.244 170 V C 2.121 178.371 176.094 0.260 0.000 1.045 170 V CA 1.771 64.158 62.300 0.145 0.000 1.000 170 V CB -0.372 31.561 31.823 0.185 0.000 0.635 170 V HN 0.309 nan 8.190 nan 0.000 0.445 171 N N 0.070 118.942 118.700 0.288 0.000 2.061 171 N HA -0.203 4.538 4.740 0.001 0.000 0.193 171 N C 1.853 177.500 175.510 0.228 0.000 1.030 171 N CA 1.734 55.006 53.050 0.370 0.000 0.856 171 N CB -0.314 38.332 38.487 0.265 0.000 1.023 171 N HN 0.539 nan 8.380 nan 0.000 0.424 172 E N 0.860 121.132 120.200 0.120 0.000 2.110 172 E HA -0.051 4.299 4.350 0.001 0.000 0.193 172 E C 1.980 178.585 176.600 0.010 0.000 0.988 172 E CA 0.300 56.736 56.400 0.060 0.000 0.804 172 E CB -0.181 29.533 29.700 0.023 0.000 0.745 172 E HN 0.409 nan 8.360 nan 0.000 0.458 173 I N -0.413 120.125 120.570 -0.053 0.000 2.286 173 I HA -0.122 4.049 4.170 0.001 0.000 0.245 173 I C 0.428 176.402 176.117 -0.238 0.000 1.104 173 I CA 0.245 61.440 61.300 -0.175 0.000 1.397 173 I CB 0.166 37.995 38.000 -0.284 0.000 1.072 173 I HN -0.062 nan 8.210 nan 0.000 0.417 177 I N 1.223 121.794 120.570 0.002 0.000 2.252 177 I HA -0.193 3.977 4.170 0.001 0.000 0.245 177 I C 2.907 179.059 176.117 0.060 0.000 1.102 177 I CA 1.408 62.704 61.300 -0.006 0.000 1.385 177 I CB -0.284 37.669 38.000 -0.078 0.000 1.064 177 I HN 0.414 nan 8.210 nan 0.000 0.414 178 A N 0.828 123.757 122.820 0.181 0.000 1.908 178 A HA -0.297 4.024 4.320 0.001 0.000 0.218 178 A C 2.389 179.974 177.584 0.002 0.000 1.181 178 A CA 2.127 54.221 52.037 0.095 0.000 0.627 178 A CB -0.606 18.433 19.000 0.065 0.000 0.818 178 A HN 0.372 nan 8.150 nan 0.000 0.445 179 K N -0.629 119.784 120.400 0.021 0.000 2.097 179 K HA -0.135 4.186 4.320 0.001 0.000 0.206 179 K C 1.670 178.267 176.600 -0.006 0.000 1.049 179 K CA 1.366 57.658 56.287 0.009 0.000 0.933 179 K CB -0.057 32.453 32.500 0.016 0.000 0.717 179 K HN 0.209 nan 8.250 nan 0.000 0.442 180 K N 0.546 120.936 120.400 -0.017 0.000 2.432 180 K HA 0.071 4.391 4.320 0.001 0.000 0.196 180 K C 0.521 177.094 176.600 -0.045 0.000 1.038 180 K CA 0.235 56.507 56.287 -0.026 0.000 0.986 180 K CB 0.043 32.524 32.500 -0.031 0.000 0.782 180 K HN 0.199 nan 8.250 nan 0.000 0.485 181 L N 1.803 122.973 121.223 -0.089 0.000 2.439 181 L HA 0.181 4.521 4.340 0.001 0.000 0.261 181 L C -1.967 174.892 176.870 -0.018 0.000 1.153 181 L CA -1.960 52.788 54.840 -0.155 0.000 0.808 181 L CB 0.119 41.867 42.059 -0.517 0.000 1.126 181 L HN -0.129 nan 8.230 nan 0.000 0.460 182 P HA 0.210 nan 4.420 nan 0.000 0.271 182 P C -1.166 176.256 177.300 0.202 0.000 1.233 182 P CA -0.197 62.990 63.100 0.145 0.000 0.789 182 P CB 0.647 32.453 31.700 0.176 0.000 0.951 183 K N 0.000 120.481 120.400 0.135 0.000 2.780 183 K HA 0.000 4.320 4.320 0.001 0.000 0.191 183 K CA 0.000 56.359 56.287 0.120 0.000 0.838 183 K CB 0.000 32.550 32.500 0.083 0.000 1.064 183 K HN 0.000 nan 8.250 nan 0.000 0.543