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 2nwn_1_A DATA FIRST_RESID 16 DATA SEQUENCE IIGGEFTTIE NQPWFAAIYR RSVTYVcGGS LISPcWVISA THcFPKEDYI DATA SEQUENCE VYLGRSRLNS NTQGEMKFEV ENLILHKDYS ALAHHNDIAL LKIRRcAQPS DATA SEQUENCE RTIQTIALPS MYNDPQFGTS cEITGFGKEQ STDYLYPEQL KMTVVKLISH DATA SEQUENCE REcQHYYGSE VTTKMLcAAQ WKTDScQGDS GGPLVcSLQG RMTLTGIVSW DATA SEQUENCE GRXGcALDKP GVYTRVSHFL PWIRSHTK 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 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.081 176.117 -0.060 0.000 1.063 16 I CA 0.000 61.261 61.300 -0.065 0.000 1.566 16 I CB 0.000 37.920 38.000 -0.133 0.000 1.214 17 I N 4.962 125.516 120.570 -0.026 0.000 2.416 17 I HA 0.507 4.677 4.170 0.000 0.000 0.288 17 I C 1.361 177.453 176.117 -0.042 0.000 1.051 17 I CA 0.966 62.256 61.300 -0.016 0.000 1.375 17 I CB 0.157 38.168 38.000 0.018 0.000 1.407 17 I HN 0.906 nan 8.210 nan 0.000 0.516 18 G N 5.044 113.808 108.800 -0.060 0.000 2.527 18 G HA2 0.062 4.022 3.960 0.000 0.000 0.268 18 G HA3 0.062 4.022 3.960 0.000 0.000 0.268 18 G C 0.504 175.325 174.900 -0.133 0.000 1.175 18 G CA 0.179 45.234 45.100 -0.075 0.000 0.962 18 G HN 1.645 nan 8.290 nan 0.000 0.560 19 G N -0.389 108.345 108.800 -0.110 0.000 2.552 19 G HA2 0.304 4.264 3.960 0.000 0.000 0.265 19 G HA3 0.304 4.264 3.960 0.000 0.000 0.265 19 G C 0.061 174.854 174.900 -0.179 0.000 1.234 19 G CA 1.739 46.757 45.100 -0.136 0.000 0.944 19 G HN 2.492 nan 8.290 nan 0.000 0.568 20 E N -1.559 118.503 120.200 -0.231 0.000 2.430 20 E HA 0.665 5.015 4.350 0.000 0.000 0.279 20 E C -1.160 175.242 176.600 -0.330 0.000 1.003 20 E CA -1.191 55.067 56.400 -0.236 0.000 0.801 20 E CB 1.089 30.734 29.700 -0.092 0.000 1.313 20 E HN 0.411 nan 8.360 nan 0.000 0.459 21 F N 0.417 120.334 119.950 -0.055 0.000 2.380 21 F HA 0.547 5.074 4.527 0.000 0.000 0.325 21 F C 0.984 176.733 175.800 -0.086 0.000 1.136 21 F CA 0.399 58.357 58.000 -0.070 0.000 1.171 21 F CB 1.921 40.895 39.000 -0.043 0.000 1.230 21 F HN 0.530 nan 8.300 nan 0.000 0.554 22 T N -0.548 114.061 114.554 0.091 0.000 2.711 22 T HA 0.557 4.907 4.350 0.000 0.000 0.302 22 T C -1.034 173.647 174.700 -0.033 0.000 1.373 22 T CA -0.551 61.542 62.100 -0.012 0.000 1.000 22 T CB 1.185 69.993 68.868 -0.101 0.000 1.483 22 T HN 0.755 nan 8.240 nan 0.000 0.499 23 T N 0.360 114.878 114.554 -0.061 0.000 2.930 23 T HA 0.538 4.888 4.350 0.000 0.000 0.290 23 T C 1.179 175.819 174.700 -0.101 0.000 1.052 23 T CA -0.675 61.392 62.100 -0.055 0.000 1.017 23 T CB 1.263 70.115 68.868 -0.026 0.000 1.137 23 T HN 0.450 nan 8.240 nan 0.000 0.511 24 I N 0.945 121.472 120.570 -0.072 0.000 2.399 24 I HA -0.101 4.069 4.170 0.000 0.000 0.254 24 I C 2.041 178.084 176.117 -0.124 0.000 1.146 24 I CA 1.498 62.745 61.300 -0.089 0.000 1.412 24 I CB -0.736 37.273 38.000 0.015 0.000 1.076 24 I HN 0.787 nan 8.210 nan 0.000 0.432 25 E N 0.497 120.648 120.200 -0.081 0.000 2.130 25 E HA -0.218 4.132 4.350 0.000 0.000 0.196 25 E C 1.830 178.354 176.600 -0.128 0.000 0.998 25 E CA 1.386 57.741 56.400 -0.075 0.000 0.806 25 E CB -0.375 29.303 29.700 -0.037 0.000 0.738 25 E HN 0.513 nan 8.360 nan 0.000 0.459 26 N N 0.109 118.714 118.700 -0.159 0.000 2.494 26 N HA -0.048 4.692 4.740 0.000 0.000 0.182 26 N C -0.018 175.264 175.510 -0.380 0.000 1.076 26 N CA 0.610 53.550 53.050 -0.183 0.000 0.908 26 N CB 0.435 38.844 38.487 -0.129 0.000 0.967 26 N HN 0.127 nan 8.380 nan 0.000 0.449 27 Q N -0.213 119.248 119.800 -0.566 0.000 3.180 27 Q HA 0.204 4.544 4.340 0.000 0.000 0.317 27 Q C -2.068 173.343 176.000 -0.983 0.000 0.824 27 Q CA -1.140 53.968 55.803 -1.158 0.000 0.926 27 Q CB 1.660 29.949 28.738 -0.748 0.000 1.487 27 Q HN 0.181 nan 8.270 nan 0.000 0.389 28 P HA -0.133 nan 4.420 nan 0.000 0.226 28 P C 0.610 177.889 177.300 -0.035 0.000 1.146 28 P CA 1.039 64.004 63.100 -0.225 0.000 0.773 28 P CB -0.128 31.547 31.700 -0.042 0.000 0.772 29 W N -2.174 119.207 121.300 0.136 0.000 3.211 29 W HA 0.347 5.007 4.660 0.000 0.000 0.292 29 W C 0.499 177.108 176.519 0.151 0.000 1.268 29 W CA -1.004 56.414 57.345 0.121 0.000 1.702 29 W CB -1.415 28.103 29.460 0.096 0.000 1.092 29 W HN -0.275 nan 8.180 nan 0.000 0.643 30 F N 3.172 123.030 119.950 -0.153 0.000 2.543 30 F HA 0.467 4.994 4.527 0.000 0.000 0.375 30 F C 0.365 176.236 175.800 0.118 0.000 1.075 30 F CA -0.803 57.197 58.000 0.001 0.000 1.225 30 F CB 0.497 39.405 39.000 -0.152 0.000 1.099 30 F HN -0.009 nan 8.300 nan 0.000 0.561 31 A N 5.429 127.864 122.820 -0.642 0.000 2.317 31 A HA 0.798 5.118 4.320 0.000 0.000 0.327 31 A C -0.892 176.378 177.584 -0.525 0.000 1.178 31 A CA -0.349 51.481 52.037 -0.345 0.000 0.817 31 A CB 0.686 19.612 19.000 -0.122 0.000 1.189 31 A HN 1.108 nan 8.150 nan 0.000 0.489 32 A N 3.046 125.919 122.820 0.089 0.000 2.258 32 A HA 0.665 4.985 4.320 0.000 0.000 0.316 32 A C -0.413 177.476 177.584 0.509 0.000 1.279 32 A CA -0.343 51.976 52.037 0.469 0.000 0.876 32 A CB -0.054 19.470 19.000 0.873 0.000 1.170 32 A HN 0.724 nan 8.150 nan 0.000 0.520 33 I N 2.649 123.337 120.570 0.198 0.000 2.377 33 I HA 0.438 4.608 4.170 0.000 0.000 0.293 33 I C -0.857 175.288 176.117 0.047 0.000 0.987 33 I CA -0.411 61.013 61.300 0.207 0.000 1.185 33 I CB 1.051 39.122 38.000 0.118 0.000 1.341 33 I HN 0.673 nan 8.210 nan 0.000 0.455 34 Y N 4.220 124.656 120.300 0.226 0.000 2.602 34 Y HA 0.643 5.193 4.550 0.000 0.000 0.342 34 Y C -0.090 175.892 175.900 0.136 0.000 1.029 34 Y CA -1.079 57.130 58.100 0.182 0.000 1.080 34 Y CB 2.081 40.688 38.460 0.245 0.000 1.284 34 Y HN 0.436 nan 8.280 nan 0.000 0.485 35 R N 1.231 121.834 120.500 0.173 0.000 2.599 35 R HA 0.458 4.798 4.340 0.000 0.000 0.295 35 R C -0.880 175.390 176.300 -0.050 0.000 0.963 35 R CA -0.919 55.104 56.100 -0.128 0.000 0.883 35 R CB 1.155 31.294 30.300 -0.269 0.000 1.171 35 R HN 0.752 nan 8.270 nan 0.000 0.450 36 R N 1.944 122.378 120.500 -0.110 0.000 2.504 36 R HA -0.070 4.270 4.340 0.000 0.000 0.291 36 R C 0.439 176.721 176.300 -0.030 0.000 0.974 36 R CA 0.748 56.819 56.100 -0.048 0.000 1.077 36 R CB 0.254 30.517 30.300 -0.062 0.000 0.926 36 R HN 0.852 nan 8.270 nan 0.000 0.407 37 S N 0.802 116.513 115.700 0.018 0.000 2.959 37 S HA -0.202 4.268 4.470 0.000 0.000 0.330 37 S C 0.304 174.937 174.600 0.055 0.000 1.273 37 S CA 1.097 59.317 58.200 0.034 0.000 1.036 37 S CB -0.944 62.275 63.200 0.030 0.000 1.103 37 S HN 0.635 nan 8.310 nan 0.000 0.702 38 V N 0.077 120.033 119.914 0.069 0.000 5.842 38 V HA -0.232 3.888 4.120 0.000 0.000 0.251 38 V C 0.452 176.660 176.094 0.190 0.000 0.667 38 V CA 1.210 63.587 62.300 0.129 0.000 0.844 38 V CB -2.192 29.680 31.823 0.080 0.000 0.924 38 V HN 0.881 nan 8.190 nan 0.000 0.443 39 T N 1.176 115.873 114.554 0.239 0.000 2.909 39 T HA 0.622 4.972 4.350 0.000 0.000 0.299 39 T C -0.815 174.044 174.700 0.265 0.000 1.073 39 T CA -0.889 61.351 62.100 0.234 0.000 0.999 39 T CB 2.037 70.978 68.868 0.122 0.000 1.098 39 T HN 0.567 nan 8.240 nan 0.000 0.477 40 Y N 2.294 122.627 120.300 0.056 0.000 2.497 40 Y HA 0.398 4.948 4.550 0.000 0.000 0.334 40 Y C 0.719 176.589 175.900 -0.050 0.000 1.199 40 Y CA 0.046 58.000 58.100 -0.243 0.000 1.425 40 Y CB 0.592 38.911 38.460 -0.234 0.000 1.291 40 Y HN 0.561 nan 8.280 nan 0.000 0.562 41 V N 2.857 122.330 119.914 -0.736 0.000 2.870 41 V HA 0.127 4.247 4.120 0.000 0.000 0.232 41 V C 0.069 175.777 176.094 -0.644 0.000 1.161 41 V CA 0.583 62.604 62.300 -0.464 0.000 1.204 41 V CB 0.457 32.137 31.823 -0.238 0.000 1.003 41 V HN 0.835 nan 8.190 nan 0.000 0.499 42 c N -1.601 116.450 118.600 -0.914 0.000 3.295 42 c HA 0.675 5.245 4.570 0.000 0.000 0.341 42 c C 0.493 174.362 174.090 -0.369 0.000 1.418 42 c CA -0.640 55.357 56.329 -0.553 0.000 1.240 42 c CB 0.866 43.118 42.510 -0.430 0.000 1.562 42 c HN 0.574 nan 8.230 nan 0.000 0.457 43 G N -0.376 108.424 108.800 -0.001 0.000 2.557 43 G HA2 0.782 4.742 3.960 0.000 0.000 0.302 43 G HA3 0.782 4.742 3.960 0.000 0.000 0.302 43 G C -0.199 174.637 174.900 -0.108 0.000 1.311 43 G CA 0.275 45.387 45.100 0.021 0.000 1.030 43 G HN 1.439 nan 8.290 nan 0.000 0.509 44 G N -1.973 106.663 108.800 -0.272 0.000 2.606 44 G HA2 0.540 4.500 3.960 0.000 0.000 0.300 44 G HA3 0.540 4.500 3.960 0.000 0.000 0.300 44 G C -1.452 173.419 174.900 -0.048 0.000 1.360 44 G CA -0.269 44.781 45.100 -0.083 0.000 0.783 44 G HN 0.866 nan 8.290 nan 0.000 0.484 45 S N -0.706 115.042 115.700 0.079 0.000 2.571 45 S HA 0.454 4.924 4.470 0.000 0.000 0.284 45 S C -1.019 173.677 174.600 0.160 0.000 1.128 45 S CA -0.455 57.865 58.200 0.200 0.000 0.970 45 S CB 1.677 65.014 63.200 0.229 0.000 1.039 45 S HN 0.746 nan 8.310 nan 0.000 0.485 46 L N 5.511 126.858 121.223 0.208 0.000 2.385 46 L HA 0.422 4.762 4.340 0.000 0.000 0.281 46 L C 0.706 177.660 176.870 0.139 0.000 1.106 46 L CA 0.292 55.223 54.840 0.151 0.000 0.856 46 L CB -0.073 42.080 42.059 0.155 0.000 1.186 46 L HN 0.818 nan 8.230 nan 0.000 0.453 47 I N 0.956 121.592 120.570 0.111 0.000 3.854 47 I HA 0.333 4.503 4.170 0.000 0.000 0.312 47 I C 0.318 176.484 176.117 0.081 0.000 1.273 47 I CA 0.235 61.579 61.300 0.074 0.000 1.298 47 I CB 0.036 38.072 38.000 0.059 0.000 1.071 47 I HN 0.604 nan 8.210 nan 0.000 0.428 48 S N -0.849 114.923 115.700 0.120 0.000 2.588 48 S HA 0.514 4.984 4.470 0.000 0.000 0.269 48 S C -2.470 172.187 174.600 0.094 0.000 1.157 48 S CA -0.957 57.315 58.200 0.121 0.000 0.824 48 S CB 1.553 64.861 63.200 0.180 0.000 1.126 48 S HN -0.249 nan 8.310 nan 0.000 0.464 49 P HA -0.040 nan 4.420 nan 0.000 0.216 49 P C 0.733 177.972 177.300 -0.101 0.000 1.154 49 P CA 1.415 64.512 63.100 -0.004 0.000 0.865 49 P CB -0.085 31.625 31.700 0.016 0.000 0.789 50 c N -4.806 113.745 118.600 -0.083 0.000 2.906 50 c HA 0.218 4.788 4.570 0.000 0.000 0.274 50 c C 0.288 174.062 174.090 -0.528 0.000 1.257 50 c CA -0.574 55.559 56.329 -0.327 0.000 1.695 50 c CB -1.589 40.700 42.510 -0.368 0.000 1.958 50 c HN 0.211 nan 8.230 nan 0.000 0.619 51 W N -0.151 121.081 121.300 -0.113 0.000 2.739 51 W HA 0.616 5.276 4.660 0.000 0.000 0.331 51 W C -0.794 175.676 176.519 -0.081 0.000 1.049 51 W CA -0.508 56.778 57.345 -0.097 0.000 1.234 51 W CB 0.954 30.373 29.460 -0.068 0.000 1.404 51 W HN -0.355 nan 8.180 nan 0.000 0.477 52 V N 5.283 125.284 119.914 0.146 0.000 2.513 52 V HA 0.470 4.590 4.120 0.000 0.000 0.299 52 V C -0.371 175.801 176.094 0.130 0.000 1.035 52 V CA -1.121 61.232 62.300 0.088 0.000 0.889 52 V CB 1.777 33.599 31.823 -0.001 0.000 0.988 52 V HN 0.519 nan 8.190 nan 0.000 0.440 53 I N 3.385 124.027 120.570 0.120 0.000 2.493 53 I HA 0.686 4.856 4.170 0.000 0.000 0.298 53 I C 0.167 176.344 176.117 0.100 0.000 0.998 53 I CA 0.520 61.895 61.300 0.126 0.000 1.137 53 I CB 1.930 40.005 38.000 0.126 0.000 1.310 53 I HN 0.783 nan 8.210 nan 0.000 0.445 54 S N 4.407 120.170 115.700 0.105 0.000 3.341 54 S HA 0.830 5.300 4.470 0.000 0.000 0.326 54 S C -1.392 173.243 174.600 0.058 0.000 1.178 54 S CA -0.182 58.076 58.200 0.096 0.000 1.002 54 S CB 1.263 64.572 63.200 0.181 0.000 1.385 54 S HN 0.740 nan 8.310 nan 0.000 0.710 55 A N 0.752 123.581 122.820 0.015 0.000 2.330 55 A HA 0.620 4.940 4.320 0.000 0.000 0.327 55 A C 0.719 178.261 177.584 -0.070 0.000 1.155 55 A CA -0.210 51.773 52.037 -0.090 0.000 0.803 55 A CB 0.896 19.758 19.000 -0.230 0.000 1.208 55 A HN 0.684 nan 8.150 nan 0.000 0.477 56 T N 0.986 115.497 114.554 -0.072 0.000 2.788 56 T HA -0.142 4.208 4.350 0.000 0.000 0.268 56 T C 1.728 176.258 174.700 -0.284 0.000 1.044 56 T CA 1.966 63.994 62.100 -0.121 0.000 1.139 56 T CB -0.494 68.188 68.868 -0.311 0.000 0.867 56 T HN 0.890 nan 8.240 nan 0.000 0.454 57 H N -0.289 118.624 119.070 -0.262 0.000 2.489 57 H HA -0.049 4.507 4.556 0.000 0.000 0.295 57 H C 1.897 177.121 175.328 -0.172 0.000 1.082 57 H CA 1.153 57.129 56.048 -0.119 0.000 1.295 57 H CB -0.936 29.018 29.762 0.320 0.000 1.380 57 H HN 0.370 nan 8.280 nan 0.000 0.548 58 c N 0.555 118.728 118.600 -0.712 0.000 2.432 58 c HA 0.092 4.662 4.570 0.000 0.000 0.282 58 c C 0.769 174.337 174.090 -0.870 0.000 1.388 58 c CA 0.145 55.932 56.329 -0.903 0.000 1.777 58 c CB -1.189 40.482 42.510 -1.399 0.000 1.882 58 c HN 0.370 nan 8.230 nan 0.000 0.520 59 F N -0.119 119.748 119.950 -0.137 0.000 2.661 59 F HA 0.561 5.088 4.527 0.000 0.000 0.347 59 F C -1.554 174.226 175.800 -0.034 0.000 1.086 59 F CA -1.606 56.348 58.000 -0.077 0.000 1.016 59 F CB -0.246 38.600 39.000 -0.258 0.000 1.368 59 F HN -0.269 nan 8.300 nan 0.000 0.505 60 P HA 0.180 nan 4.420 nan 0.000 0.373 60 P C -0.332 177.065 177.300 0.162 0.000 1.219 60 P CA -0.202 62.990 63.100 0.153 0.000 1.291 60 P CB 0.926 32.681 31.700 0.090 0.000 1.527 61 K N 0.933 121.449 120.400 0.193 0.000 2.244 61 K HA -0.034 4.286 4.320 0.000 0.000 0.242 61 K C 0.753 177.507 176.600 0.257 0.000 1.082 61 K CA 0.165 56.547 56.287 0.159 0.000 0.841 61 K CB 0.166 32.728 32.500 0.104 0.000 1.129 61 K HN -0.172 nan 8.250 nan 0.000 0.516 62 E N -0.497 119.775 120.200 0.120 0.000 3.616 62 E HA -0.293 4.057 4.350 0.000 0.000 0.275 62 E C 0.483 177.100 176.600 0.028 0.000 0.689 62 E CA 2.090 58.527 56.400 0.062 0.000 0.942 62 E CB -0.865 28.854 29.700 0.031 0.000 1.505 62 E HN 0.648 nan 8.360 nan 0.000 0.443 63 D N -0.798 119.593 120.400 -0.015 0.000 2.340 63 D HA 0.021 4.661 4.640 0.000 0.000 0.220 63 D C 0.374 176.455 176.300 -0.365 0.000 1.039 63 D CA 0.375 54.249 54.000 -0.209 0.000 0.866 63 D CB -0.149 40.454 40.800 -0.328 0.000 0.913 63 D HN 0.251 nan 8.370 nan 0.000 0.523 64 Y N 0.216 120.551 120.300 0.058 0.000 2.420 64 Y HA 0.503 5.053 4.550 0.000 0.000 0.334 64 Y C 0.466 176.402 175.900 0.059 0.000 1.094 64 Y CA -0.826 57.325 58.100 0.085 0.000 1.126 64 Y CB 1.863 40.376 38.460 0.088 0.000 1.217 64 Y HN -0.313 nan 8.280 nan 0.000 0.462 65 I N 3.105 123.826 120.570 0.252 0.000 2.499 65 I HA 0.432 4.602 4.170 0.000 0.000 0.288 65 I C -1.308 174.926 176.117 0.195 0.000 1.048 65 I CA -0.939 60.428 61.300 0.111 0.000 1.062 65 I CB 1.819 39.835 38.000 0.026 0.000 1.238 65 I HN 0.228 nan 8.210 nan 0.000 0.426 66 V N 6.427 126.391 119.914 0.083 0.000 2.495 66 V HA 0.457 4.577 4.120 0.000 0.000 0.298 66 V C -1.045 175.121 176.094 0.120 0.000 1.031 66 V CA -0.684 61.730 62.300 0.190 0.000 0.871 66 V CB 1.775 33.689 31.823 0.153 0.000 0.988 66 V HN 0.433 nan 8.190 nan 0.000 0.432 67 Y N 4.020 124.515 120.300 0.326 0.000 2.485 67 Y HA 0.742 5.292 4.550 0.000 0.000 0.345 67 Y C -0.119 175.963 175.900 0.302 0.000 0.998 67 Y CA -0.725 57.551 58.100 0.294 0.000 1.059 67 Y CB 1.987 40.593 38.460 0.243 0.000 1.234 67 Y HN 0.400 nan 8.280 nan 0.000 0.461 68 L N 1.031 122.545 121.223 0.484 0.000 2.370 68 L HA 0.621 4.961 4.340 0.000 0.000 0.266 68 L C 0.551 177.601 176.870 0.301 0.000 1.002 68 L CA -0.813 54.243 54.840 0.360 0.000 0.818 68 L CB 2.192 44.475 42.059 0.373 0.000 1.325 68 L HN 0.911 nan 8.230 nan 0.000 0.418 69 G N 1.576 110.515 108.800 0.232 0.000 2.176 69 G HA2 -0.279 3.681 3.960 0.000 0.000 0.252 69 G HA3 -0.279 3.681 3.960 0.000 0.000 0.252 69 G C 0.048 175.052 174.900 0.173 0.000 1.024 69 G CA 0.204 45.407 45.100 0.172 0.000 0.755 69 G HN 0.605 nan 8.290 nan 0.000 0.507 70 R N -0.166 120.477 120.500 0.238 0.000 2.387 70 R HA 0.627 4.967 4.340 0.000 0.000 0.314 70 R C 0.959 177.433 176.300 0.289 0.000 0.958 70 R CA -0.055 56.183 56.100 0.230 0.000 0.846 70 R CB 0.878 31.326 30.300 0.248 0.000 1.147 70 R HN 0.062 nan 8.270 nan 0.000 0.447 71 S N 2.876 118.704 115.700 0.213 0.000 2.512 71 S HA 0.244 4.714 4.470 0.000 0.000 0.216 71 S C 0.155 174.960 174.600 0.340 0.000 1.006 71 S CA -0.062 58.257 58.200 0.199 0.000 0.915 71 S CB 0.375 63.622 63.200 0.079 0.000 0.824 71 S HN 0.536 nan 8.310 nan 0.000 0.497 72 R N 0.502 121.168 120.500 0.277 0.000 2.740 72 R HA 0.431 4.771 4.340 0.000 0.000 0.282 72 R C 0.536 176.760 176.300 -0.128 0.000 0.969 72 R CA -0.561 55.632 56.100 0.156 0.000 0.918 72 R CB 1.225 31.547 30.300 0.036 0.000 1.175 72 R HN 0.067 nan 8.270 nan 0.000 0.464 73 L N 1.337 122.294 121.223 -0.444 0.000 1.994 73 L HA -0.113 4.227 4.340 0.000 0.000 0.208 73 L C 0.564 177.295 176.870 -0.233 0.000 1.071 73 L CA 1.591 56.008 54.840 -0.706 0.000 0.745 73 L CB 0.038 41.706 42.059 -0.650 0.000 0.892 73 L HN 0.636 nan 8.230 nan 0.000 0.431 74 N N -0.611 118.002 118.700 -0.145 0.000 2.275 74 N HA 0.126 4.866 4.740 0.000 0.000 0.236 74 N C -0.687 174.764 175.510 -0.097 0.000 1.154 74 N CA 0.058 53.056 53.050 -0.086 0.000 0.866 74 N CB 1.186 39.650 38.487 -0.039 0.000 1.093 74 N HN 0.057 nan 8.380 nan 0.000 0.515 75 S N 0.353 115.984 115.700 -0.115 0.000 2.570 75 S HA 0.352 4.822 4.470 0.000 0.000 0.286 75 S C -0.370 174.156 174.600 -0.123 0.000 1.099 75 S CA -0.818 57.325 58.200 -0.096 0.000 0.913 75 S CB 1.869 65.034 63.200 -0.058 0.000 1.085 75 S HN 0.107 nan 8.310 nan 0.000 0.480 76 N N 2.504 121.141 118.700 -0.106 0.000 2.555 76 N HA 0.116 4.856 4.740 0.000 0.000 0.244 76 N C -0.642 174.840 175.510 -0.046 0.000 1.114 76 N CA 0.065 53.054 53.050 -0.103 0.000 0.963 76 N CB 0.541 38.985 38.487 -0.073 0.000 1.276 76 N HN 0.450 nan 8.380 nan 0.000 0.510 77 T N 1.968 116.504 114.554 -0.029 0.000 2.831 77 T HA -0.066 4.284 4.350 0.000 0.000 0.291 77 T C 0.982 175.693 174.700 0.017 0.000 0.981 77 T CA 0.048 62.154 62.100 0.009 0.000 1.174 77 T CB 0.131 69.026 68.868 0.044 0.000 0.929 77 T HN 0.456 nan 8.240 nan 0.000 0.532 78 Q N 2.417 122.225 119.800 0.013 0.000 2.349 78 Q HA 0.359 4.699 4.340 0.000 0.000 0.287 78 Q C 1.142 177.159 176.000 0.029 0.000 1.044 78 Q CA 0.134 55.946 55.803 0.016 0.000 0.918 78 Q CB 0.144 28.888 28.738 0.010 0.000 1.242 78 Q HN 0.863 nan 8.270 nan 0.000 0.405 79 G N 1.314 110.133 108.800 0.031 0.000 2.175 79 G HA2 -0.318 3.642 3.960 0.000 0.000 0.244 79 G HA3 -0.318 3.642 3.960 0.000 0.000 0.244 79 G C -0.138 174.800 174.900 0.062 0.000 0.982 79 G CA 0.224 45.349 45.100 0.042 0.000 0.641 79 G HN 0.956 nan 8.290 nan 0.000 0.527 80 E N 0.004 120.246 120.200 0.070 0.000 2.371 80 E HA 0.685 5.035 4.350 0.000 0.000 0.257 80 E C 0.226 176.879 176.600 0.088 0.000 1.134 80 E CA -0.604 55.865 56.400 0.115 0.000 0.919 80 E CB 0.748 30.529 29.700 0.136 0.000 1.025 80 E HN 0.312 nan 8.360 nan 0.000 0.438 81 M N 1.477 121.140 119.600 0.105 0.000 2.326 81 M HA 0.288 4.768 4.480 0.000 0.000 0.306 81 M C -0.667 175.426 176.300 -0.345 0.000 1.054 81 M CA -0.763 54.439 55.300 -0.163 0.000 0.922 81 M CB 2.378 34.873 32.600 -0.175 0.000 1.632 81 M HN 0.506 nan 8.290 nan 0.000 0.436 82 K N 2.902 122.953 120.400 -0.583 0.000 2.185 82 K HA 0.698 5.018 4.320 0.000 0.000 0.269 82 K C -1.847 174.232 176.600 -0.868 0.000 0.987 82 K CA -0.177 55.683 56.287 -0.711 0.000 0.865 82 K CB 1.010 33.205 32.500 -0.509 0.000 1.090 82 K HN 0.463 nan 8.250 nan 0.000 0.450 83 F N 1.232 121.014 119.950 -0.280 0.000 2.603 83 F HA 0.391 4.919 4.527 0.000 0.000 0.317 83 F C 0.206 175.912 175.800 -0.156 0.000 1.066 83 F CA -0.985 56.914 58.000 -0.170 0.000 0.941 83 F CB 1.721 40.647 39.000 -0.123 0.000 1.291 83 F HN 0.358 nan 8.300 nan 0.000 0.472 84 E N 0.526 120.786 120.200 0.100 0.000 2.232 84 E HA 0.509 4.859 4.350 0.000 0.000 0.264 84 E C -1.078 175.530 176.600 0.014 0.000 0.973 84 E CA -0.763 55.656 56.400 0.032 0.000 0.849 84 E CB 2.257 31.959 29.700 0.003 0.000 1.198 84 E HN 0.250 nan 8.360 nan 0.000 0.407 85 V N 2.298 122.212 119.914 -0.000 0.000 2.320 85 V HA 0.081 4.201 4.120 0.000 0.000 0.265 85 V C 1.537 177.581 176.094 -0.084 0.000 1.048 85 V CA -0.099 62.162 62.300 -0.065 0.000 0.865 85 V CB 0.914 32.705 31.823 -0.054 0.000 1.043 85 V HN 0.691 nan 8.190 nan 0.000 0.474 86 E N 4.315 124.431 120.200 -0.139 0.000 2.072 86 E HA -0.049 4.301 4.350 0.000 0.000 0.190 86 E C 0.357 176.881 176.600 -0.126 0.000 0.982 86 E CA 0.822 57.143 56.400 -0.130 0.000 0.803 86 E CB 0.285 29.878 29.700 -0.177 0.000 0.755 86 E HN 0.813 nan 8.360 nan 0.000 0.453 87 N N 0.057 118.651 118.700 -0.176 0.000 2.336 87 N HA 0.266 5.006 4.740 0.000 0.000 0.290 87 N C -1.897 173.533 175.510 -0.134 0.000 1.058 87 N CA -0.550 52.428 53.050 -0.120 0.000 0.865 87 N CB 2.081 40.520 38.487 -0.079 0.000 1.581 87 N HN -0.071 nan 8.380 nan 0.000 0.480 88 L N 4.133 125.282 121.223 -0.124 0.000 2.318 88 L HA 0.562 4.902 4.340 0.000 0.000 0.277 88 L C -1.310 175.481 176.870 -0.133 0.000 1.008 88 L CA -0.428 54.280 54.840 -0.220 0.000 0.846 88 L CB 0.575 42.449 42.059 -0.308 0.000 1.220 88 L HN 0.499 nan 8.230 nan 0.000 0.423 89 I N 6.301 126.822 120.570 -0.083 0.000 2.328 89 I HA 0.316 4.486 4.170 0.000 0.000 0.287 89 I C -0.432 175.708 176.117 0.039 0.000 1.012 89 I CA -0.446 60.835 61.300 -0.032 0.000 1.195 89 I CB 0.823 38.783 38.000 -0.067 0.000 1.350 89 I HN 0.415 nan 8.210 nan 0.000 0.464 90 L N 4.977 126.225 121.223 0.042 0.000 2.360 90 L HA 0.390 4.730 4.340 0.000 0.000 0.271 90 L C 0.147 177.133 176.870 0.194 0.000 1.057 90 L CA -0.870 54.023 54.840 0.088 0.000 0.803 90 L CB 0.972 43.042 42.059 0.019 0.000 1.207 90 L HN 0.526 nan 8.230 nan 0.000 0.445 91 H N 1.721 120.827 119.070 0.060 0.000 2.955 91 H HA 0.041 4.597 4.556 0.000 0.000 0.290 91 H C 0.740 176.139 175.328 0.119 0.000 1.047 91 H CA 0.184 56.247 56.048 0.024 0.000 1.484 91 H CB 0.729 30.267 29.762 -0.374 0.000 1.501 91 H HN 0.456 nan 8.280 nan 0.000 0.521 92 K N 2.850 123.334 120.400 0.140 0.000 2.218 92 K HA -0.139 4.181 4.320 0.000 0.000 0.205 92 K C 0.285 177.053 176.600 0.280 0.000 1.046 92 K CA 1.333 57.733 56.287 0.188 0.000 0.933 92 K CB 0.251 32.832 32.500 0.135 0.000 0.728 92 K HN 0.697 nan 8.250 nan 0.000 0.454 93 D N -0.226 120.481 120.400 0.512 0.000 2.336 93 D HA -0.042 4.598 4.640 0.000 0.000 0.228 93 D C -0.189 176.261 176.300 0.251 0.000 1.120 93 D CA -0.069 54.150 54.000 0.365 0.000 0.839 93 D CB -0.242 40.780 40.800 0.371 0.000 0.932 93 D HN 0.116 nan 8.370 nan 0.000 0.509 94 Y N 2.518 122.899 120.300 0.134 0.000 2.702 94 Y HA 0.109 4.659 4.550 0.000 0.000 0.336 94 Y C 0.652 176.541 175.900 -0.017 0.000 1.235 94 Y CA -0.271 57.850 58.100 0.036 0.000 1.492 94 Y CB 0.471 38.961 38.460 0.050 0.000 1.308 94 Y HN -0.082 nan 8.280 nan 0.000 0.589 95 S N 3.320 118.570 115.700 -0.751 0.000 2.705 95 S HA 1.009 5.480 4.470 0.000 0.000 0.280 95 S C -1.007 172.940 174.600 -1.089 0.000 1.174 95 S CA -0.380 57.386 58.200 -0.724 0.000 0.823 95 S CB 1.565 64.452 63.200 -0.521 0.000 1.162 95 S HN 1.600 nan 8.310 nan 0.000 0.487 96 A N -0.398 121.857 122.820 -0.942 0.000 2.375 96 A HA 0.624 4.944 4.320 0.000 0.000 0.299 96 A C -1.025 176.257 177.584 -0.503 0.000 1.044 96 A CA -0.394 51.174 52.037 -0.781 0.000 0.585 96 A CB -0.765 17.517 19.000 -1.196 0.000 1.438 96 A HN 2.290 nan 8.150 nan 0.000 0.574 97 L N -0.408 121.200 121.223 0.642 0.000 4.677 97 L HA 0.088 4.428 4.340 0.000 0.000 0.583 97 L C 1.111 177.518 176.870 -0.772 0.000 0.991 97 L CA 2.115 56.589 54.840 -0.611 0.000 0.473 97 L CB -1.333 40.606 42.059 -0.201 0.000 0.319 97 L HN 2.734 nan 8.230 nan 0.000 1.169 98 A N 4.686 126.560 122.820 -1.577 0.000 2.253 98 A HA -0.262 4.058 4.320 0.000 0.000 0.278 98 A C 0.865 178.050 177.584 -0.666 0.000 1.381 98 A CA 1.324 52.650 52.037 -1.185 0.000 0.771 98 A CB -1.956 16.748 19.000 -0.492 0.000 1.092 98 A HN 1.024 nan 8.150 nan 0.000 0.360 99 H N 0.728 119.427 119.070 -0.618 0.000 3.073 99 H HA -0.128 4.428 4.556 0.000 0.000 0.232 99 H C 0.651 175.994 175.328 0.026 0.000 0.741 99 H CA 1.447 57.336 56.048 -0.265 0.000 1.472 99 H CB -0.202 29.534 29.762 -0.043 0.000 1.361 99 H HN 0.758 nan 8.280 nan 0.000 0.466 100 H N 3.416 122.370 119.070 -0.193 0.000 2.483 100 H HA 0.037 4.593 4.556 0.000 0.000 0.338 100 H C 0.843 176.157 175.328 -0.023 0.000 1.152 100 H CA -1.165 54.840 56.048 -0.072 0.000 1.264 100 H CB 0.952 30.646 29.762 -0.114 0.000 1.510 100 H HN 0.670 nan 8.280 nan 0.000 0.530 101 N N 2.082 120.833 118.700 0.086 0.000 2.714 101 N HA -0.205 4.535 4.740 0.000 0.000 0.252 101 N C -0.778 174.634 175.510 -0.163 0.000 1.014 101 N CA 0.648 53.591 53.050 -0.179 0.000 0.735 101 N CB -0.902 37.330 38.487 -0.425 0.000 0.924 101 N HN 0.629 nan 8.380 nan 0.000 0.540 102 D N 1.137 121.515 120.400 -0.037 0.000 2.517 102 D HA 0.444 5.084 4.640 0.000 0.000 0.220 102 D C 0.007 176.206 176.300 -0.168 0.000 1.158 102 D CA -0.000 54.059 54.000 0.099 0.000 0.992 102 D CB -0.171 40.811 40.800 0.304 0.000 1.058 102 D HN 0.483 nan 8.370 nan 0.000 0.516 103 I N 0.954 121.347 120.570 -0.296 0.000 2.775 103 I HA 0.656 4.826 4.170 0.000 0.000 0.295 103 I C -1.858 174.136 176.117 -0.205 0.000 1.287 103 I CA -0.536 60.556 61.300 -0.346 0.000 1.029 103 I CB 1.720 39.287 38.000 -0.721 0.000 1.282 103 I HN 0.255 nan 8.210 nan 0.000 0.426 104 A N 7.032 129.868 122.820 0.026 0.000 2.587 104 A HA 0.859 5.179 4.320 0.000 0.000 0.293 104 A C -2.140 175.579 177.584 0.225 0.000 1.087 104 A CA -0.564 51.584 52.037 0.184 0.000 0.692 104 A CB 1.842 20.892 19.000 0.083 0.000 1.291 104 A HN 0.624 nan 8.150 nan 0.000 0.407 105 L N 0.775 122.122 121.223 0.208 0.000 2.365 105 L HA 0.607 4.947 4.340 0.000 0.000 0.273 105 L C -1.484 175.446 176.870 0.099 0.000 1.000 105 L CA -0.670 54.282 54.840 0.187 0.000 0.819 105 L CB 1.903 44.055 42.059 0.154 0.000 1.284 105 L HN 0.568 nan 8.230 nan 0.000 0.418 106 L N 3.744 125.010 121.223 0.073 0.000 2.343 106 L HA 0.408 4.748 4.340 0.000 0.000 0.278 106 L C -0.129 176.620 176.870 -0.203 0.000 0.996 106 L CA -0.201 54.566 54.840 -0.122 0.000 0.831 106 L CB 1.557 43.483 42.059 -0.222 0.000 1.232 106 L HN 0.390 nan 8.230 nan 0.000 0.413 107 K N 4.979 125.094 120.400 -0.475 0.000 2.312 107 K HA 0.542 4.862 4.320 0.000 0.000 0.287 107 K C -0.463 175.795 176.600 -0.569 0.000 1.062 107 K CA -0.361 55.317 56.287 -1.015 0.000 0.934 107 K CB 0.515 32.278 32.500 -1.227 0.000 1.027 107 K HN 0.664 nan 8.250 nan 0.000 0.478 108 I N 1.632 121.875 120.570 -0.546 0.000 2.525 108 I HA 0.658 4.828 4.170 0.000 0.000 0.301 108 I C -0.530 175.406 176.117 -0.300 0.000 0.992 108 I CA -1.028 60.046 61.300 -0.377 0.000 1.162 108 I CB 1.731 39.426 38.000 -0.509 0.000 1.332 108 I HN 0.728 nan 8.210 nan 0.000 0.458 109 R N 2.771 123.229 120.500 -0.070 0.000 2.728 109 R HA 0.524 4.864 4.340 0.000 0.000 0.274 109 R C -1.050 175.374 176.300 0.207 0.000 1.030 109 R CA -0.989 55.143 56.100 0.054 0.000 0.876 109 R CB 0.930 31.204 30.300 -0.044 0.000 1.259 109 R HN 0.706 nan 8.270 nan 0.000 0.468 110 R N 0.170 120.699 120.500 0.048 0.000 2.294 110 R HA -0.218 4.122 4.340 0.000 0.000 0.308 110 R C -0.146 176.227 176.300 0.122 0.000 0.981 110 R CA 1.202 57.340 56.100 0.064 0.000 1.041 110 R CB -0.430 29.909 30.300 0.066 0.000 0.795 110 R HN 0.602 nan 8.270 nan 0.000 0.430 111 c N 0.311 118.945 118.600 0.057 0.000 2.590 111 c HA 0.527 5.097 4.570 0.000 0.000 0.354 111 c C 1.081 175.228 174.090 0.095 0.000 1.622 111 c CA -0.445 55.868 56.329 -0.028 0.000 2.050 111 c CB 0.529 42.976 42.510 -0.105 0.000 1.960 111 c HN 0.837 nan 8.230 nan 0.000 0.550 112 A N 0.202 122.957 122.820 -0.110 0.000 2.407 112 A HA 0.419 4.739 4.320 0.000 0.000 0.248 112 A C -0.380 177.278 177.584 0.124 0.000 1.082 112 A CA -0.004 52.097 52.037 0.107 0.000 0.785 112 A CB 0.033 18.987 19.000 -0.078 0.000 1.020 112 A HN 0.847 nan 8.150 nan 0.000 0.489 113 Q N 1.890 121.794 119.800 0.173 0.000 2.348 113 Q HA 0.358 4.698 4.340 0.000 0.000 0.265 113 Q C -2.503 173.562 176.000 0.109 0.000 0.998 113 Q CA -1.817 54.055 55.803 0.115 0.000 0.831 113 Q CB 1.176 29.976 28.738 0.102 0.000 1.251 113 Q HN 0.488 nan 8.270 nan 0.000 0.456 114 P HA -0.063 nan 4.420 nan 0.000 0.267 114 P C -0.563 176.786 177.300 0.083 0.000 1.201 114 P CA 0.393 63.548 63.100 0.091 0.000 0.775 114 P CB 0.756 32.504 31.700 0.080 0.000 0.854 115 S N 0.653 116.403 115.700 0.084 0.000 2.714 115 S HA 0.350 4.820 4.470 0.000 0.000 0.280 115 S C 0.730 175.370 174.600 0.066 0.000 1.200 115 S CA -0.914 57.327 58.200 0.069 0.000 0.900 115 S CB 1.003 64.244 63.200 0.069 0.000 1.235 115 S HN 0.285 nan 8.310 nan 0.000 0.512 116 R N 0.259 120.791 120.500 0.053 0.000 2.148 116 R HA -0.001 4.339 4.340 0.000 0.000 0.227 116 R C 1.621 177.945 176.300 0.040 0.000 1.103 116 R CA 1.939 58.066 56.100 0.045 0.000 0.983 116 R CB -0.531 29.790 30.300 0.034 0.000 0.874 116 R HN 0.857 nan 8.270 nan 0.000 0.451 117 T N -2.960 111.623 114.554 0.047 0.000 3.054 117 T HA 0.327 4.677 4.350 0.000 0.000 0.255 117 T C 0.578 175.318 174.700 0.066 0.000 1.035 117 T CA -0.254 61.872 62.100 0.042 0.000 0.941 117 T CB 0.268 69.165 68.868 0.050 0.000 1.026 117 T HN -0.020 nan 8.240 nan 0.000 0.533 118 I N 2.010 122.633 120.570 0.089 0.000 2.517 118 I HA 0.420 4.590 4.170 0.000 0.000 0.280 118 I C -1.051 175.146 176.117 0.134 0.000 1.061 118 I CA -0.684 60.689 61.300 0.122 0.000 1.091 118 I CB 1.585 39.672 38.000 0.145 0.000 1.205 118 I HN 0.078 nan 8.210 nan 0.000 0.459 119 Q N 3.146 123.051 119.800 0.175 0.000 2.495 119 Q HA 0.544 4.884 4.340 0.000 0.000 0.287 119 Q C -0.358 175.815 176.000 0.289 0.000 1.078 119 Q CA -0.721 55.211 55.803 0.216 0.000 0.793 119 Q CB 2.991 31.880 28.738 0.250 0.000 1.459 119 Q HN 0.692 nan 8.270 nan 0.000 0.422 120 T N -2.012 112.677 114.554 0.225 0.000 2.902 120 T HA 0.717 5.067 4.350 0.000 0.000 0.280 120 T C -0.074 174.700 174.700 0.123 0.000 0.992 120 T CA -0.644 61.567 62.100 0.185 0.000 1.015 120 T CB 0.942 69.869 68.868 0.099 0.000 1.044 120 T HN 0.453 nan 8.240 nan 0.000 0.520 121 I N 1.198 121.750 120.570 -0.031 0.000 2.433 121 I HA 0.651 4.821 4.170 0.000 0.000 0.292 121 I C 0.197 176.186 176.117 -0.213 0.000 1.001 121 I CA -0.796 60.294 61.300 -0.349 0.000 1.119 121 I CB 1.199 38.728 38.000 -0.785 0.000 1.289 121 I HN 1.047 nan 8.210 nan 0.000 0.438 122 A N 7.420 130.113 122.820 -0.212 0.000 2.445 122 A HA 0.491 4.811 4.320 0.000 0.000 0.242 122 A C -0.365 177.148 177.584 -0.118 0.000 1.075 122 A CA -0.167 51.795 52.037 -0.126 0.000 0.777 122 A CB 0.017 18.953 19.000 -0.107 0.000 1.013 122 A HN 0.769 nan 8.150 nan 0.000 0.493 123 L N 2.154 123.338 121.223 -0.066 0.000 2.399 123 L HA 0.403 4.743 4.340 0.000 0.000 0.265 123 L C -1.948 174.902 176.870 -0.034 0.000 1.089 123 L CA -1.927 52.888 54.840 -0.040 0.000 0.802 123 L CB 1.084 43.137 42.059 -0.010 0.000 1.180 123 L HN 0.484 nan 8.230 nan 0.000 0.454 124 P HA 0.201 nan 4.420 nan 0.000 0.276 124 P C -1.040 176.263 177.300 0.005 0.000 1.261 124 P CA -0.499 62.593 63.100 -0.014 0.000 0.800 124 P CB 0.759 32.456 31.700 -0.005 0.000 1.066 125 S N 0.342 116.047 115.700 0.008 0.000 2.586 125 S HA 0.319 4.789 4.470 0.000 0.000 0.274 125 S C 0.409 175.038 174.600 0.050 0.000 1.281 125 S CA -0.516 57.698 58.200 0.023 0.000 1.035 125 S CB 0.048 63.258 63.200 0.015 0.000 0.962 125 S HN 0.348 nan 8.310 nan 0.000 0.512 126 M N 2.679 122.327 119.600 0.081 0.000 2.240 126 M HA -0.044 4.436 4.480 0.000 0.000 0.346 126 M C -0.407 176.042 176.300 0.248 0.000 1.236 126 M CA 0.779 56.176 55.300 0.160 0.000 0.986 126 M CB -0.510 32.241 32.600 0.251 0.000 1.786 126 M HN 0.745 nan 8.290 nan 0.000 0.457 127 Y N 0.315 120.567 120.300 -0.079 0.000 3.225 127 Y HA -0.272 4.279 4.550 0.000 0.000 0.211 127 Y C 0.080 175.976 175.900 -0.005 0.000 1.223 127 Y CA 0.638 58.701 58.100 -0.062 0.000 1.284 127 Y CB -2.217 36.147 38.460 -0.161 0.000 1.367 127 Y HN 0.670 nan 8.280 nan 0.000 0.566 128 N N 1.382 120.135 118.700 0.089 0.000 2.664 128 N HA 0.310 5.050 4.740 0.000 0.000 0.257 128 N C -1.603 173.902 175.510 -0.008 0.000 1.108 128 N CA -0.490 52.581 53.050 0.036 0.000 0.822 128 N CB 0.780 39.282 38.487 0.025 0.000 1.199 128 N HN 0.135 nan 8.380 nan 0.000 0.529 129 D N 1.942 122.316 120.400 -0.043 0.000 2.419 129 D HA 0.442 5.082 4.640 0.000 0.000 0.234 129 D C -2.271 173.930 176.300 -0.165 0.000 1.014 129 D CA -1.209 52.730 54.000 -0.102 0.000 0.919 129 D CB 1.461 42.186 40.800 -0.126 0.000 1.366 129 D HN 0.312 nan 8.370 nan 0.000 0.490 130 P HA 0.022 nan 4.420 nan 0.000 0.269 130 P C -0.246 176.879 177.300 -0.292 0.000 1.217 130 P CA -0.062 62.931 63.100 -0.178 0.000 0.783 130 P CB 0.612 32.226 31.700 -0.144 0.000 0.898 131 Q N 1.093 120.757 119.800 -0.226 0.000 2.373 131 Q HA 0.166 4.506 4.340 0.000 0.000 0.255 131 Q C -0.549 175.302 176.000 -0.248 0.000 0.980 131 Q CA -0.308 55.337 55.803 -0.264 0.000 0.882 131 Q CB 0.116 28.790 28.738 -0.107 0.000 1.249 131 Q HN 0.251 nan 8.270 nan 0.000 0.438 132 F N 1.217 121.157 119.950 -0.017 0.000 2.595 132 F HA 0.121 4.648 4.527 0.000 0.000 0.359 132 F C 1.716 177.496 175.800 -0.034 0.000 1.147 132 F CA 1.458 59.442 58.000 -0.026 0.000 1.341 132 F CB 0.476 39.465 39.000 -0.019 0.000 1.104 132 F HN 0.893 nan 8.300 nan 0.000 0.603 133 G N 1.043 109.931 108.800 0.145 0.000 2.213 133 G HA2 -0.264 3.696 3.960 0.000 0.000 0.236 133 G HA3 -0.264 3.696 3.960 0.000 0.000 0.236 133 G C 0.275 175.177 174.900 0.004 0.000 0.991 133 G CA -0.036 45.094 45.100 0.050 0.000 0.629 133 G HN 0.712 nan 8.290 nan 0.000 0.517 134 T N 1.874 116.422 114.554 -0.011 0.000 2.926 134 T HA 0.476 4.826 4.350 0.000 0.000 0.307 134 T C 0.547 175.218 174.700 -0.049 0.000 1.059 134 T CA 0.827 62.903 62.100 -0.040 0.000 1.122 134 T CB 1.279 70.106 68.868 -0.068 0.000 0.972 134 T HN 0.275 nan 8.240 nan 0.000 0.545 135 S N 1.671 117.341 115.700 -0.050 0.000 2.457 135 S HA 0.473 4.943 4.470 0.000 0.000 0.289 135 S C -0.066 174.499 174.600 -0.060 0.000 1.163 135 S CA -0.807 57.359 58.200 -0.056 0.000 1.078 135 S CB 0.140 63.313 63.200 -0.046 0.000 0.987 135 S HN 0.772 nan 8.310 nan 0.000 0.482 136 c N 2.406 120.961 118.600 -0.076 0.000 2.822 136 c HA 0.637 5.207 4.570 0.000 0.000 0.341 136 c C -0.070 173.983 174.090 -0.062 0.000 1.301 136 c CA -1.091 55.193 56.329 -0.075 0.000 1.706 136 c CB 1.222 43.662 42.510 -0.116 0.000 2.178 136 c HN 0.810 nan 8.230 nan 0.000 0.481 137 E N 0.912 121.093 120.200 -0.031 0.000 2.207 137 E HA 0.749 5.099 4.350 0.000 0.000 0.270 137 E C -1.169 175.435 176.600 0.006 0.000 0.927 137 E CA -0.388 56.007 56.400 -0.008 0.000 0.799 137 E CB 1.718 31.439 29.700 0.036 0.000 1.172 137 E HN 0.638 nan 8.360 nan 0.000 0.404 138 I N -1.622 118.950 120.570 0.003 0.000 2.582 138 I HA 0.591 4.761 4.170 0.000 0.000 0.292 138 I C -0.766 175.342 176.117 -0.016 0.000 1.066 138 I CA -0.720 60.605 61.300 0.042 0.000 1.053 138 I CB 2.283 40.336 38.000 0.088 0.000 1.241 138 I HN 0.251 nan 8.210 nan 0.000 0.421 139 T N 3.308 117.847 114.554 -0.025 0.000 2.893 139 T HA 0.894 5.244 4.350 0.000 0.000 0.291 139 T C -0.105 174.393 174.700 -0.337 0.000 1.028 139 T CA -0.716 61.239 62.100 -0.242 0.000 0.995 139 T CB 1.954 70.613 68.868 -0.347 0.000 1.051 139 T HN 1.201 nan 8.240 nan 0.000 0.470 140 G N 0.293 108.759 108.800 -0.557 0.000 2.328 140 G HA2 0.444 4.404 3.960 0.000 0.000 0.295 140 G HA3 0.444 4.404 3.960 0.000 0.000 0.295 140 G C -1.243 173.367 174.900 -0.484 0.000 1.413 140 G CA -0.722 44.100 45.100 -0.463 0.000 0.817 140 G HN 0.492 nan 8.290 nan 0.000 0.546 141 F N 1.549 121.375 119.950 -0.206 0.000 2.639 141 F HA 0.390 4.917 4.527 0.000 0.000 0.300 141 F C 1.824 177.406 175.800 -0.363 0.000 1.109 141 F CA -0.101 57.704 58.000 -0.324 0.000 1.335 141 F CB 0.547 39.152 39.000 -0.658 0.000 1.014 141 F HN 0.636 nan 8.300 nan 0.000 0.537 142 G N 0.563 109.294 108.800 -0.116 0.000 2.716 142 G HA2 0.069 4.029 3.960 0.000 0.000 0.251 142 G HA3 0.069 4.029 3.960 0.000 0.000 0.251 142 G C 0.157 175.078 174.900 0.036 0.000 1.224 142 G CA -0.647 44.358 45.100 -0.158 0.000 0.891 142 G HN 0.140 nan 8.290 nan 0.000 0.561 143 K N -0.203 120.310 120.400 0.188 0.000 2.440 143 K HA 0.010 4.330 4.320 0.000 0.000 0.270 143 K C 0.962 177.627 176.600 0.109 0.000 0.980 143 K CA 0.359 56.782 56.287 0.227 0.000 0.953 143 K CB 0.949 33.574 32.500 0.209 0.000 0.925 143 K HN 0.609 nan 8.250 nan 0.000 0.497 144 E N 1.132 121.392 120.200 0.100 0.000 2.400 144 E HA -0.045 4.305 4.350 0.000 0.000 0.195 144 E C -0.168 176.460 176.600 0.046 0.000 1.012 144 E CA 0.560 56.988 56.400 0.046 0.000 0.875 144 E CB 0.540 30.273 29.700 0.055 0.000 0.859 144 E HN 0.432 nan 8.360 nan 0.000 0.498 145 Q N -0.882 118.959 119.800 0.068 0.000 2.345 145 Q HA 0.286 4.626 4.340 0.000 0.000 0.275 145 Q C 0.081 176.122 176.000 0.067 0.000 1.063 145 Q CA -0.327 55.511 55.803 0.059 0.000 0.819 145 Q CB 2.106 30.879 28.738 0.058 0.000 1.356 145 Q HN -0.129 nan 8.270 nan 0.000 0.418 146 S N 0.201 115.935 115.700 0.057 0.000 2.383 146 S HA -0.168 4.302 4.470 0.000 0.000 0.229 146 S C 1.777 176.413 174.600 0.060 0.000 1.030 146 S CA 2.147 60.382 58.200 0.058 0.000 1.002 146 S CB -0.168 63.059 63.200 0.046 0.000 0.829 146 S HN 0.866 nan 8.310 nan 0.000 0.467 147 T N -0.336 114.252 114.554 0.057 0.000 3.085 147 T HA 0.029 4.379 4.350 0.000 0.000 0.263 147 T C 0.185 174.934 174.700 0.081 0.000 1.127 147 T CA 0.160 62.297 62.100 0.062 0.000 1.103 147 T CB -0.395 68.503 68.868 0.051 0.000 0.921 147 T HN 0.068 nan 8.240 nan 0.000 0.510 148 D N 0.943 121.393 120.400 0.084 0.000 2.449 148 D HA 0.084 4.724 4.640 0.000 0.000 0.236 148 D C 0.174 176.538 176.300 0.107 0.000 1.149 148 D CA -0.091 53.969 54.000 0.101 0.000 0.878 148 D CB 0.480 41.339 40.800 0.099 0.000 1.198 148 D HN 0.337 nan 8.370 nan 0.000 0.446 149 Y N 1.215 121.510 120.300 -0.009 0.000 2.481 149 Y HA 0.288 4.838 4.550 0.000 0.000 0.258 149 Y C -0.127 175.708 175.900 -0.108 0.000 1.103 149 Y CA 0.159 58.230 58.100 -0.048 0.000 1.287 149 Y CB 0.457 38.896 38.460 -0.036 0.000 1.108 149 Y HN 0.242 nan 8.280 nan 0.000 0.529 150 L N 0.352 121.569 121.223 -0.011 0.000 2.313 150 L HA 0.341 4.681 4.340 0.000 0.000 0.268 150 L C -1.145 175.709 176.870 -0.027 0.000 1.010 150 L CA -1.296 53.491 54.840 -0.089 0.000 0.814 150 L CB 0.993 43.092 42.059 0.066 0.000 1.304 150 L HN -0.157 nan 8.230 nan 0.000 0.441 151 Y N 1.022 121.324 120.300 0.004 0.000 2.352 151 Y HA 0.386 4.936 4.550 0.000 0.000 0.326 151 Y C -1.847 174.077 175.900 0.040 0.000 1.166 151 Y CA -3.108 55.004 58.100 0.020 0.000 1.182 151 Y CB 0.250 38.701 38.460 -0.015 0.000 1.216 151 Y HN 0.304 nan 8.280 nan 0.000 0.474 152 P HA 0.027 nan 4.420 nan 0.000 0.272 152 P C 0.043 177.462 177.300 0.198 0.000 1.223 152 P CA -0.019 63.227 63.100 0.244 0.000 0.784 152 P CB 1.492 33.382 31.700 0.316 0.000 0.923 153 E N 0.566 120.851 120.200 0.142 0.000 2.170 153 E HA -0.078 4.272 4.350 0.000 0.000 0.191 153 E C 0.655 177.346 176.600 0.151 0.000 0.981 153 E CA 1.028 57.463 56.400 0.059 0.000 0.830 153 E CB -0.073 29.632 29.700 0.009 0.000 0.775 153 E HN 0.380 nan 8.360 nan 0.000 0.470 154 Q N 0.210 120.139 119.800 0.215 0.000 2.230 154 Q HA 0.352 4.692 4.340 0.000 0.000 0.253 154 Q C -1.040 175.193 176.000 0.389 0.000 0.919 154 Q CA -0.724 55.233 55.803 0.256 0.000 0.908 154 Q CB 1.093 29.826 28.738 -0.008 0.000 1.245 154 Q HN 0.199 nan 8.270 nan 0.000 0.437 155 L N 3.111 124.440 121.223 0.176 0.000 2.506 155 L HA 0.204 4.544 4.340 0.000 0.000 0.281 155 L C -0.836 175.926 176.870 -0.180 0.000 1.228 155 L CA 1.124 55.747 54.840 -0.361 0.000 0.850 155 L CB 0.245 41.968 42.059 -0.560 0.000 1.110 155 L HN 0.686 nan 8.230 nan 0.000 0.496 156 K N 5.847 126.032 120.400 -0.358 0.000 2.444 156 K HA 0.760 5.080 4.320 0.000 0.000 0.252 156 K C -1.083 175.320 176.600 -0.328 0.000 0.993 156 K CA -0.834 55.264 56.287 -0.314 0.000 0.847 156 K CB 2.288 34.569 32.500 -0.365 0.000 1.340 156 K HN 0.746 nan 8.250 nan 0.000 0.446 157 M N -1.298 118.149 119.600 -0.254 0.000 2.578 157 M HA 0.584 5.064 4.480 0.000 0.000 0.276 157 M C -1.219 174.994 176.300 -0.145 0.000 1.245 157 M CA -0.537 54.648 55.300 -0.192 0.000 0.871 157 M CB 2.546 35.044 32.600 -0.170 0.000 1.722 157 M HN 0.566 nan 8.290 nan 0.000 0.473 158 T N 0.328 114.822 114.554 -0.100 0.000 2.731 158 T HA 0.724 5.074 4.350 0.000 0.000 0.300 158 T C -1.952 172.714 174.700 -0.056 0.000 1.283 158 T CA -0.461 61.591 62.100 -0.079 0.000 1.005 158 T CB 2.161 70.983 68.868 -0.076 0.000 1.420 158 T HN 0.674 nan 8.240 nan 0.000 0.503 159 V N 2.545 122.427 119.914 -0.053 0.000 2.495 159 V HA 0.797 4.917 4.120 0.000 0.000 0.298 159 V C -0.196 175.862 176.094 -0.061 0.000 1.031 159 V CA -0.486 61.783 62.300 -0.053 0.000 0.871 159 V CB 1.356 33.150 31.823 -0.049 0.000 0.988 159 V HN 0.842 nan 8.190 nan 0.000 0.432 160 V N 2.146 122.016 119.914 -0.073 0.000 3.040 160 V HA 0.710 4.830 4.120 0.000 0.000 0.312 160 V C -0.813 175.222 176.094 -0.099 0.000 1.115 160 V CA -1.140 61.108 62.300 -0.086 0.000 0.998 160 V CB 2.212 33.994 31.823 -0.068 0.000 1.042 160 V HN 0.766 nan 8.190 nan 0.000 0.433 161 K N 2.434 122.773 120.400 -0.103 0.000 2.182 161 K HA 0.600 4.920 4.320 0.000 0.000 0.262 161 K C -1.176 175.395 176.600 -0.049 0.000 0.957 161 K CA -0.894 55.346 56.287 -0.078 0.000 0.842 161 K CB 1.842 34.296 32.500 -0.077 0.000 1.099 161 K HN 0.498 nan 8.250 nan 0.000 0.438 162 L N 3.532 124.747 121.223 -0.013 0.000 2.525 162 L HA 0.085 4.425 4.340 0.000 0.000 0.278 162 L C 0.045 177.028 176.870 0.190 0.000 1.218 162 L CA 0.822 55.710 54.840 0.079 0.000 0.878 162 L CB -0.165 41.936 42.059 0.070 0.000 1.127 162 L HN 0.489 nan 8.230 nan 0.000 0.492 163 I N 2.147 122.828 120.570 0.185 0.000 2.474 163 I HA 0.269 4.439 4.170 0.000 0.000 0.294 163 I C 0.317 176.272 176.117 -0.270 0.000 1.005 163 I CA -0.694 60.616 61.300 0.018 0.000 1.113 163 I CB 1.897 39.894 38.000 -0.005 0.000 1.289 163 I HN 0.703 nan 8.210 nan 0.000 0.436 164 S N 4.375 119.536 115.700 -0.898 0.000 2.568 164 S HA -0.013 4.457 4.470 0.000 0.000 0.282 164 S C 1.191 175.369 174.600 -0.704 0.000 1.338 164 S CA -0.140 56.985 58.200 -1.791 0.000 1.045 164 S CB 0.588 63.043 63.200 -1.242 0.000 0.873 164 S HN 0.784 nan 8.310 nan 0.000 0.516 165 H N 2.995 121.740 119.070 -0.542 0.000 2.421 165 H HA -0.090 4.466 4.556 0.000 0.000 0.298 165 H C 2.160 177.375 175.328 -0.189 0.000 1.087 165 H CA 1.893 57.818 56.048 -0.205 0.000 1.330 165 H CB -0.053 29.670 29.762 -0.065 0.000 1.388 165 H HN 0.831 nan 8.280 nan 0.000 0.526 166 R N 0.769 121.141 120.500 -0.213 0.000 2.075 166 R HA -0.131 4.209 4.340 0.000 0.000 0.232 166 R C 2.350 178.471 176.300 -0.297 0.000 1.126 166 R CA 1.752 57.734 56.100 -0.197 0.000 0.963 166 R CB -0.108 30.120 30.300 -0.121 0.000 0.858 166 R HN 0.461 nan 8.270 nan 0.000 0.435 167 E N -0.572 119.405 120.200 -0.371 0.000 2.112 167 E HA -0.163 4.187 4.350 0.000 0.000 0.190 167 E C 1.751 177.926 176.600 -0.709 0.000 0.979 167 E CA 0.955 57.057 56.400 -0.496 0.000 0.814 167 E CB -0.081 29.343 29.700 -0.459 0.000 0.762 167 E HN 0.372 nan 8.360 nan 0.000 0.460 168 c N 0.979 119.287 118.600 -0.486 0.000 2.468 168 c HA 0.048 4.618 4.570 0.000 0.000 0.277 168 c C 2.064 176.021 174.090 -0.222 0.000 1.400 168 c CA 0.253 56.410 56.329 -0.287 0.000 1.770 168 c CB -0.854 41.615 42.510 -0.068 0.000 1.905 168 c HN 0.457 nan 8.230 nan 0.000 0.519 169 Q N 0.773 120.350 119.800 -0.372 0.000 2.336 169 Q HA -0.070 4.270 4.340 0.000 0.000 0.231 169 Q C 1.275 177.183 176.000 -0.153 0.000 0.900 169 Q CA 0.149 55.773 55.803 -0.298 0.000 0.966 169 Q CB -0.507 27.982 28.738 -0.415 0.000 1.219 169 Q HN 0.911 nan 8.270 nan 0.000 0.412 170 H N -2.509 116.609 119.070 0.080 0.000 3.345 170 H HA -0.323 4.233 4.556 0.000 0.000 0.314 170 H C -0.571 174.761 175.328 0.007 0.000 0.916 170 H CA 1.819 57.895 56.048 0.046 0.000 1.229 170 H CB -1.279 28.515 29.762 0.053 0.000 1.377 170 H HN 0.504 nan 8.280 nan 0.000 0.327 171 Y N -0.482 119.561 120.300 -0.429 0.000 2.744 171 Y HA 0.238 4.788 4.550 0.000 0.000 0.150 171 Y C 1.753 177.415 175.900 -0.397 0.000 0.892 171 Y CA 0.344 58.145 58.100 -0.498 0.000 1.598 171 Y CB -0.534 37.640 38.460 -0.476 0.000 1.096 171 Y HN -0.026 nan 8.280 nan 0.000 0.405 172 Y N 0.406 120.808 120.300 0.169 0.000 2.467 172 Y HA 0.351 4.901 4.550 0.000 0.000 0.250 172 Y C 1.305 177.277 175.900 0.120 0.000 1.155 172 Y CA -0.159 58.038 58.100 0.162 0.000 1.249 172 Y CB 0.085 38.690 38.460 0.242 0.000 1.146 172 Y HN 0.595 nan 8.280 nan 0.000 0.524 173 G N 0.421 109.326 108.800 0.175 0.000 2.583 173 G HA2 -0.350 3.610 3.960 0.000 0.000 0.292 173 G HA3 -0.350 3.610 3.960 0.000 0.000 0.292 173 G C 1.238 176.200 174.900 0.104 0.000 1.203 173 G CA 0.612 45.778 45.100 0.110 0.000 0.987 173 G HN 0.234 nan 8.290 nan 0.000 0.554 174 S N 1.077 116.843 115.700 0.110 0.000 2.556 174 S HA 0.184 4.654 4.470 0.000 0.000 0.216 174 S C 1.664 176.353 174.600 0.147 0.000 0.970 174 S CA 1.065 59.334 58.200 0.116 0.000 0.912 174 S CB 0.235 63.492 63.200 0.095 0.000 0.790 174 S HN 0.572 nan 8.310 nan 0.000 0.504 175 E N 1.393 121.696 120.200 0.172 0.000 2.265 175 E HA -0.085 4.265 4.350 0.000 0.000 0.196 175 E C 0.654 177.398 176.600 0.241 0.000 0.996 175 E CA 0.711 57.199 56.400 0.147 0.000 0.832 175 E CB -0.111 29.667 29.700 0.130 0.000 0.756 175 E HN 0.455 nan 8.360 nan 0.000 0.491 176 V N -0.202 119.894 119.914 0.302 0.000 2.472 176 V HA 0.454 4.574 4.120 0.000 0.000 0.290 176 V C 0.095 176.367 176.094 0.298 0.000 1.037 176 V CA -0.746 61.748 62.300 0.322 0.000 0.908 176 V CB 1.462 33.456 31.823 0.286 0.000 0.985 176 V HN 0.039 nan 8.190 nan 0.000 0.454 177 T N -0.216 114.475 114.554 0.229 0.000 2.883 177 T HA 0.427 4.777 4.350 0.000 0.000 0.284 177 T C 1.171 175.874 174.700 0.005 0.000 1.041 177 T CA 0.148 62.339 62.100 0.151 0.000 1.007 177 T CB 1.278 70.109 68.868 -0.061 0.000 1.220 177 T HN 1.068 nan 8.240 nan 0.000 0.552 178 T N -1.707 112.694 114.554 -0.256 0.000 3.025 178 T HA 0.008 4.358 4.350 0.000 0.000 0.270 178 T C 1.224 175.765 174.700 -0.264 0.000 1.126 178 T CA 0.693 62.608 62.100 -0.308 0.000 1.105 178 T CB -0.494 68.232 68.868 -0.236 0.000 0.884 178 T HN 0.672 nan 8.240 nan 0.000 0.522 179 K N 0.208 120.509 120.400 -0.166 0.000 2.458 179 K HA 0.339 4.659 4.320 0.000 0.000 0.194 179 K C 0.212 176.799 176.600 -0.022 0.000 1.024 179 K CA 0.126 56.330 56.287 -0.139 0.000 1.108 179 K CB 0.031 32.522 32.500 -0.016 0.000 0.846 179 K HN 0.460 nan 8.250 nan 0.000 0.518 180 M N 0.855 120.448 119.600 -0.011 0.000 2.602 180 M HA 0.425 4.905 4.480 0.000 0.000 0.312 180 M C -0.981 175.372 176.300 0.088 0.000 1.181 180 M CA -0.762 54.583 55.300 0.075 0.000 0.910 180 M CB 2.280 34.968 32.600 0.147 0.000 1.723 180 M HN -0.146 nan 8.290 nan 0.000 0.459 181 L N 1.063 122.357 121.223 0.118 0.000 2.385 181 L HA 0.566 4.906 4.340 0.000 0.000 0.273 181 L C -1.247 175.737 176.870 0.191 0.000 0.990 181 L CA -0.766 54.164 54.840 0.151 0.000 0.821 181 L CB 2.118 44.240 42.059 0.105 0.000 1.279 181 L HN 0.779 nan 8.230 nan 0.000 0.412 182 c N 2.540 121.245 118.600 0.175 0.000 2.364 182 c HA 0.937 5.507 4.570 0.000 0.000 0.356 182 c C 0.435 174.618 174.090 0.156 0.000 1.201 182 c CA -0.413 56.028 56.329 0.186 0.000 2.227 182 c CB 1.046 43.660 42.510 0.172 0.000 2.387 182 c HN 0.893 nan 8.230 nan 0.000 0.546 183 A N 1.159 124.087 122.820 0.180 0.000 2.547 183 A HA 0.969 5.289 4.320 0.000 0.000 0.297 183 A C -0.586 177.043 177.584 0.075 0.000 1.056 183 A CA 0.357 52.425 52.037 0.052 0.000 0.688 183 A CB 1.215 20.118 19.000 -0.161 0.000 1.282 183 A HN 1.849 nan 8.150 nan 0.000 0.400 184 A N 0.033 122.822 122.820 -0.052 0.000 4.928 184 A HA 0.599 4.919 4.320 0.000 0.000 0.242 184 A C 0.291 177.713 177.584 -0.270 0.000 0.976 184 A CA 0.362 52.315 52.037 -0.141 0.000 0.612 184 A CB -0.514 18.332 19.000 -0.257 0.000 1.867 184 A HN 0.982 nan 8.150 nan 0.000 0.907 185 Q N -1.171 118.472 119.800 -0.263 0.000 2.315 185 Q HA -0.323 4.017 4.340 0.000 0.000 0.214 185 Q C -0.455 175.627 176.000 0.136 0.000 1.003 185 Q CA 2.318 58.106 55.803 -0.025 0.000 1.022 185 Q CB -0.963 27.783 28.738 0.013 0.000 1.108 185 Q HN 0.795 nan 8.270 nan 0.000 0.481 186 W N -0.335 120.956 121.300 -0.016 0.000 5.271 186 W HA -0.311 4.349 4.660 0.000 0.000 0.364 186 W C 1.301 177.808 176.519 -0.020 0.000 1.342 186 W CA 1.203 58.534 57.345 -0.024 0.000 0.899 186 W CB -2.185 27.249 29.460 -0.044 0.000 2.450 186 W HN 0.384 nan 8.180 nan 0.000 1.508 187 K N -0.808 119.658 120.400 0.109 0.000 2.305 187 K HA 0.125 4.445 4.320 0.000 0.000 0.199 187 K C 0.799 177.424 176.600 0.042 0.000 1.047 187 K CA 1.367 57.696 56.287 0.069 0.000 0.976 187 K CB 0.571 33.090 32.500 0.030 0.000 0.765 187 K HN 0.076 nan 8.250 nan 0.000 0.474 188 T N -0.333 114.238 114.554 0.029 0.000 2.896 188 T HA 0.391 4.741 4.350 0.000 0.000 0.297 188 T C -2.157 172.560 174.700 0.029 0.000 1.108 188 T CA -0.589 61.517 62.100 0.010 0.000 1.004 188 T CB 2.023 70.877 68.868 -0.023 0.000 1.159 188 T HN 0.332 nan 8.240 nan 0.000 0.499 189 D N 0.029 120.447 120.400 0.030 0.000 2.913 189 D HA 0.311 4.951 4.640 0.000 0.000 0.293 189 D C -0.891 175.438 176.300 0.048 0.000 1.238 189 D CA -0.172 53.864 54.000 0.060 0.000 0.738 189 D CB 0.983 41.839 40.800 0.093 0.000 1.254 189 D HN 0.631 nan 8.370 nan 0.000 0.429 190 S N -0.403 115.341 115.700 0.072 0.000 2.652 190 S HA 0.769 5.239 4.470 0.000 0.000 0.270 190 S C 0.114 174.726 174.600 0.020 0.000 1.243 190 S CA -0.487 57.738 58.200 0.043 0.000 0.999 190 S CB 1.512 64.746 63.200 0.057 0.000 0.973 190 S HN 0.732 nan 8.310 nan 0.000 0.544 191 c N -0.013 118.596 118.600 0.015 0.000 3.311 191 c HA 0.494 5.064 4.570 0.000 0.000 0.366 191 c C -0.711 173.403 174.090 0.041 0.000 1.694 191 c CA -0.550 55.797 56.329 0.031 0.000 1.244 191 c CB 1.092 43.633 42.510 0.051 0.000 2.038 191 c HN 1.052 nan 8.230 nan 0.000 0.436 192 Q N 0.231 120.079 119.800 0.080 0.000 2.286 192 Q HA 0.374 4.714 4.340 0.000 0.000 0.290 192 Q C 1.068 177.137 176.000 0.115 0.000 1.049 192 Q CA 1.774 57.649 55.803 0.120 0.000 0.923 192 Q CB 0.302 29.141 28.738 0.169 0.000 1.183 192 Q HN 1.515 nan 8.270 nan 0.000 0.383 193 G N 3.738 112.566 108.800 0.046 0.000 2.234 193 G HA2 -0.208 3.752 3.960 0.000 0.000 0.235 193 G HA3 -0.208 3.752 3.960 0.000 0.000 0.235 193 G C 0.343 175.221 174.900 -0.036 0.000 0.997 193 G CA 0.236 45.230 45.100 -0.176 0.000 0.623 193 G HN 0.753 nan 8.290 nan 0.000 0.514 194 D N 1.026 121.429 120.400 0.006 0.000 2.350 194 D HA 0.201 4.841 4.640 0.000 0.000 0.213 194 D C 1.290 177.630 176.300 0.066 0.000 1.031 194 D CA 0.612 54.648 54.000 0.060 0.000 0.861 194 D CB 0.228 41.046 40.800 0.030 0.000 0.926 194 D HN 0.367 nan 8.370 nan 0.000 0.520 195 S N -0.470 115.244 115.700 0.023 0.000 2.558 195 S HA 0.287 4.757 4.470 0.000 0.000 0.287 195 S C 1.598 176.159 174.600 -0.066 0.000 1.321 195 S CA 0.777 58.972 58.200 -0.008 0.000 1.048 195 S CB 1.034 64.265 63.200 0.051 0.000 0.844 195 S HN 0.466 nan 8.310 nan 0.000 0.512 196 G N 1.698 110.457 108.800 -0.069 0.000 2.253 196 G HA2 -0.203 3.757 3.960 0.000 0.000 0.251 196 G HA3 -0.203 3.757 3.960 0.000 0.000 0.251 196 G C 0.440 175.379 174.900 0.065 0.000 0.998 196 G CA 0.014 45.084 45.100 -0.050 0.000 0.621 196 G HN 1.141 nan 8.290 nan 0.000 0.524 197 G N 0.924 109.810 108.800 0.143 0.000 2.606 197 G HA2 0.578 4.538 3.960 0.000 0.000 0.252 197 G HA3 0.578 4.538 3.960 0.000 0.000 0.252 197 G C -1.924 173.136 174.900 0.267 0.000 1.206 197 G CA -0.227 45.043 45.100 0.283 0.000 0.861 197 G HN 0.358 nan 8.290 nan 0.000 0.561 198 P HA 0.240 nan 4.420 nan 0.000 0.285 198 P C -0.943 176.487 177.300 0.217 0.000 1.259 198 P CA -0.519 62.748 63.100 0.279 0.000 0.794 198 P CB 1.883 33.823 31.700 0.400 0.000 0.940 199 L N 5.044 126.340 121.223 0.121 0.000 2.295 199 L HA 0.365 4.705 4.340 0.000 0.000 0.281 199 L C -1.019 175.833 176.870 -0.030 0.000 1.018 199 L CA -0.559 54.262 54.840 -0.031 0.000 0.841 199 L CB 1.088 43.002 42.059 -0.243 0.000 1.218 199 L HN 0.051 nan 8.230 nan 0.000 0.424 200 V N 4.882 124.796 119.914 0.000 0.000 2.370 200 V HA 0.499 4.619 4.120 0.000 0.000 0.283 200 V C -0.271 175.795 176.094 -0.047 0.000 1.023 200 V CA -0.367 61.919 62.300 -0.022 0.000 0.857 200 V CB 1.259 33.122 31.823 0.067 0.000 0.985 200 V HN 0.911 nan 8.190 nan 0.000 0.443 201 c N 2.719 121.272 118.600 -0.079 0.000 2.667 201 c HA 0.660 5.230 4.570 0.000 0.000 0.323 201 c C 0.589 174.636 174.090 -0.072 0.000 1.214 201 c CA -0.794 55.491 56.329 -0.074 0.000 1.721 201 c CB 1.818 44.274 42.510 -0.089 0.000 2.275 201 c HN 0.773 nan 8.230 nan 0.000 0.491 202 S N 1.245 116.912 115.700 -0.056 0.000 2.452 202 S HA 0.692 5.162 4.470 0.000 0.000 0.284 202 S C -0.990 173.578 174.600 -0.053 0.000 1.171 202 S CA -0.327 57.844 58.200 -0.049 0.000 1.064 202 S CB -0.220 62.962 63.200 -0.031 0.000 0.967 202 S HN 0.571 nan 8.310 nan 0.000 0.484 203 L N 4.970 126.161 121.223 -0.054 0.000 2.406 203 L HA 0.400 4.740 4.340 0.000 0.000 0.270 203 L C 0.003 176.849 176.870 -0.040 0.000 0.982 203 L CA -0.493 54.317 54.840 -0.050 0.000 0.843 203 L CB 1.512 43.538 42.059 -0.056 0.000 1.225 203 L HN 0.850 nan 8.230 nan 0.000 0.412 204 Q N 1.712 121.492 119.800 -0.033 0.000 2.494 204 Q HA -0.211 4.129 4.340 0.000 0.000 0.272 204 Q C 0.803 176.790 176.000 -0.022 0.000 1.145 204 Q CA 0.936 56.724 55.803 -0.026 0.000 0.943 204 Q CB -1.493 27.231 28.738 -0.024 0.000 1.338 204 Q HN 1.124 nan 8.270 nan 0.000 0.492 205 G N -0.086 108.701 108.800 -0.023 0.000 2.248 205 G HA2 -0.316 3.644 3.960 0.000 0.000 0.263 205 G HA3 -0.316 3.644 3.960 0.000 0.000 0.263 205 G C -0.283 174.605 174.900 -0.020 0.000 1.082 205 G CA 0.211 45.300 45.100 -0.017 0.000 0.863 205 G HN 0.417 nan 8.290 nan 0.000 0.495 206 R N -0.379 120.102 120.500 -0.032 0.000 2.523 206 R HA 0.463 4.803 4.340 0.000 0.000 0.278 206 R C 0.282 176.540 176.300 -0.069 0.000 1.150 206 R CA -1.130 54.944 56.100 -0.043 0.000 0.987 206 R CB 0.397 30.670 30.300 -0.044 0.000 1.232 206 R HN 0.099 nan 8.270 nan 0.000 0.424 207 M N 3.258 122.807 119.600 -0.085 0.000 2.303 207 M HA 0.124 4.604 4.480 0.000 0.000 0.350 207 M C -0.439 175.733 176.300 -0.213 0.000 1.518 207 M CA 0.897 56.112 55.300 -0.141 0.000 1.070 207 M CB 0.393 32.893 32.600 -0.167 0.000 1.910 207 M HN 0.582 nan 8.290 nan 0.000 0.458 208 T N 3.961 118.403 114.554 -0.185 0.000 2.887 208 T HA 0.409 4.759 4.350 0.000 0.000 0.288 208 T C -0.138 174.451 174.700 -0.185 0.000 1.021 208 T CA -0.774 61.220 62.100 -0.178 0.000 1.000 208 T CB 2.150 70.952 68.868 -0.110 0.000 1.034 208 T HN 0.541 nan 8.240 nan 0.000 0.467 209 L N 3.800 124.916 121.223 -0.178 0.000 2.395 209 L HA 0.230 4.570 4.340 0.000 0.000 0.268 209 L C 0.965 177.798 176.870 -0.061 0.000 1.223 209 L CA 0.443 55.207 54.840 -0.128 0.000 1.093 209 L CB -0.677 41.313 42.059 -0.116 0.000 1.349 209 L HN 0.779 nan 8.230 nan 0.000 0.427 210 T N 2.242 116.758 114.554 -0.064 0.000 2.904 210 T HA 0.099 4.449 4.350 0.000 0.000 0.267 210 T C 0.842 175.530 174.700 -0.020 0.000 1.059 210 T CA 0.973 63.043 62.100 -0.049 0.000 1.137 210 T CB 0.222 69.041 68.868 -0.082 0.000 0.879 210 T HN 0.715 nan 8.240 nan 0.000 0.467 211 G N -0.239 108.555 108.800 -0.010 0.000 2.695 211 G HA2 0.677 4.637 3.960 0.000 0.000 0.290 211 G HA3 0.677 4.637 3.960 0.000 0.000 0.290 211 G C -1.829 173.155 174.900 0.141 0.000 1.410 211 G CA -0.808 44.330 45.100 0.064 0.000 0.844 211 G HN 0.256 nan 8.290 nan 0.000 0.478 212 I N 0.972 121.657 120.570 0.192 0.000 2.447 212 I HA 0.227 4.397 4.170 0.000 0.000 0.287 212 I C 0.026 176.238 176.117 0.158 0.000 1.023 212 I CA -0.992 60.405 61.300 0.162 0.000 1.083 212 I CB 2.202 40.232 38.000 0.050 0.000 1.245 212 I HN 0.159 nan 8.210 nan 0.000 0.434 213 V N 5.097 125.097 119.914 0.143 0.000 2.583 213 V HA -0.089 4.031 4.120 0.000 0.000 0.302 213 V C 0.963 176.974 176.094 -0.140 0.000 1.033 213 V CA 0.853 63.048 62.300 -0.175 0.000 1.194 213 V CB 0.689 32.467 31.823 -0.075 0.000 0.879 213 V HN 0.984 nan 8.190 nan 0.000 0.482 214 S N 5.016 120.564 115.700 -0.253 0.000 3.066 214 S HA 0.329 4.799 4.470 0.000 0.000 0.235 214 S C -0.005 174.591 174.600 -0.005 0.000 0.995 214 S CA 0.089 58.289 58.200 -0.001 0.000 0.835 214 S CB 0.540 63.801 63.200 0.101 0.000 0.814 214 S HN 0.902 nan 8.310 nan 0.000 0.594 215 W N -0.073 121.036 121.300 -0.318 0.000 2.959 215 W HA 0.647 5.307 4.660 0.000 0.000 0.358 215 W C -0.651 175.694 176.519 -0.289 0.000 1.228 215 W CA -0.590 56.540 57.345 -0.358 0.000 1.183 215 W CB 0.382 29.581 29.460 -0.436 0.000 1.467 215 W HN 0.549 nan 8.180 nan 0.000 0.578 216 G N 1.192 109.964 108.800 -0.048 0.000 2.519 216 G HA2 0.441 4.402 3.960 0.000 0.000 0.292 216 G HA3 0.441 4.402 3.960 0.000 0.000 0.292 216 G C -2.049 172.938 174.900 0.144 0.000 1.507 216 G CA -1.130 43.881 45.100 -0.148 0.000 0.806 216 G HN 0.674 nan 8.290 nan 0.000 0.523 220 c N -0.344 118.284 118.600 0.047 0.000 2.701 220 c HA 0.735 5.305 4.570 0.000 0.000 0.336 220 c C 0.926 175.053 174.090 0.061 0.000 1.123 220 c CA 0.529 56.891 56.329 0.055 0.000 1.326 220 c CB 0.494 43.034 42.510 0.051 0.000 1.833 220 c HN 2.528 nan 8.230 nan 0.000 0.473 221 A N 2.704 125.583 122.820 0.098 0.000 2.704 221 A HA -0.181 4.139 4.320 0.000 0.000 0.299 221 A C 0.293 177.938 177.584 0.101 0.000 1.507 221 A CA 1.446 53.568 52.037 0.141 0.000 0.776 221 A CB -1.817 17.246 19.000 0.105 0.000 1.027 221 A HN 0.825 nan 8.150 nan 0.000 0.475 222 L N -1.480 119.755 121.223 0.018 0.000 2.617 222 L HA 0.262 4.602 4.340 0.000 0.000 0.193 222 L C 1.494 178.063 176.870 -0.502 0.000 1.655 222 L CA -0.142 54.601 54.840 -0.161 0.000 3.079 222 L CB -0.399 41.565 42.059 -0.158 0.000 2.896 222 L HN 0.376 nan 8.230 nan 0.000 0.876 223 D N 0.663 119.538 120.400 -2.541 0.000 3.198 223 D HA -0.193 4.447 4.640 0.000 0.000 0.194 223 D C -0.158 175.345 176.300 -1.329 0.000 1.219 223 D CA 1.240 54.199 54.000 -1.735 0.000 0.742 223 D CB -0.685 39.493 40.800 -1.036 0.000 0.962 223 D HN 0.155 nan 8.370 nan 0.000 0.387 224 K N -0.095 119.721 120.400 -0.973 0.000 2.679 224 K HA 0.325 4.645 4.320 0.000 0.000 0.188 224 K C -2.508 174.094 176.600 0.005 0.000 1.055 224 K CA -1.727 54.240 56.287 -0.533 0.000 1.006 224 K CB 1.459 33.795 32.500 -0.275 0.000 1.317 224 K HN 0.034 nan 8.250 nan 0.000 0.584 225 P HA -0.010 nan 4.420 nan 0.000 0.271 225 P C 0.438 177.913 177.300 0.291 0.000 1.238 225 P CA -0.072 63.248 63.100 0.367 0.000 0.794 225 P CB 0.643 32.559 31.700 0.361 0.000 0.959 226 G N -0.114 108.801 108.800 0.191 0.000 2.372 226 G HA2 0.468 4.428 3.960 0.000 0.000 0.283 226 G HA3 0.468 4.428 3.960 0.000 0.000 0.283 226 G C -0.898 173.912 174.900 -0.150 0.000 1.177 226 G CA -0.317 44.767 45.100 -0.027 0.000 0.842 226 G HN 0.311 nan 8.290 nan 0.000 0.503 227 V N 2.301 121.805 119.914 -0.682 0.000 2.435 227 V HA 0.457 4.577 4.120 0.000 0.000 0.290 227 V C -0.909 174.773 176.094 -0.687 0.000 1.030 227 V CA -0.653 61.221 62.300 -0.709 0.000 0.881 227 V CB 0.813 31.680 31.823 -1.592 0.000 0.983 227 V HN 0.617 nan 8.190 nan 0.000 0.445 228 Y N 0.769 120.956 120.300 -0.189 0.000 2.485 228 Y HA 0.488 5.038 4.550 0.000 0.000 0.345 228 Y C 0.759 176.636 175.900 -0.039 0.000 0.998 228 Y CA -1.020 57.028 58.100 -0.086 0.000 1.059 228 Y CB 1.678 40.108 38.460 -0.050 0.000 1.234 228 Y HN 0.517 nan 8.280 nan 0.000 0.461 229 T N 2.957 117.566 114.554 0.092 0.000 2.834 229 T HA 0.118 4.468 4.350 0.000 0.000 0.298 229 T C 0.342 175.071 174.700 0.048 0.000 0.966 229 T CA -0.429 61.678 62.100 0.012 0.000 1.141 229 T CB 0.014 68.785 68.868 -0.161 0.000 0.905 229 T HN 0.416 nan 8.240 nan 0.000 0.535 230 R N 4.037 124.587 120.500 0.083 0.000 2.441 230 R HA 0.167 4.507 4.340 0.000 0.000 0.300 230 R C 1.097 177.508 176.300 0.185 0.000 1.284 230 R CA -0.270 55.867 56.100 0.060 0.000 1.069 230 R CB -0.399 29.827 30.300 -0.123 0.000 1.087 230 R HN 0.537 nan 8.270 nan 0.000 0.519 231 V N 2.206 122.197 119.914 0.127 0.000 2.380 231 V HA -0.306 3.814 4.120 0.000 0.000 0.251 231 V C 2.054 178.268 176.094 0.201 0.000 1.063 231 V CA 2.314 64.713 62.300 0.165 0.000 1.055 231 V CB -0.496 31.373 31.823 0.078 0.000 0.657 231 V HN 0.846 nan 8.190 nan 0.000 0.455 232 S N -1.128 114.650 115.700 0.129 0.000 2.653 232 S HA -0.130 4.340 4.470 0.000 0.000 0.233 232 S C 1.294 175.850 174.600 -0.073 0.000 0.970 232 S CA 0.982 59.220 58.200 0.062 0.000 0.947 232 S CB -0.545 62.678 63.200 0.040 0.000 0.771 232 S HN 0.754 nan 8.310 nan 0.000 0.538 233 H N -0.984 117.970 119.070 -0.192 0.000 2.755 233 H HA 0.429 4.985 4.556 0.000 0.000 0.273 233 H C -0.299 174.782 175.328 -0.412 0.000 1.055 233 H CA -0.442 55.314 56.048 -0.487 0.000 1.191 233 H CB 0.232 29.697 29.762 -0.496 0.000 1.536 233 H HN 0.502 nan 8.280 nan 0.000 0.529 234 F N -0.444 119.545 119.950 0.065 0.000 2.775 234 F HA 0.218 4.745 4.527 0.000 0.000 0.313 234 F C 1.186 177.121 175.800 0.225 0.000 1.121 234 F CA -0.025 58.070 58.000 0.158 0.000 1.206 234 F CB 0.293 39.364 39.000 0.119 0.000 1.052 234 F HN 0.021 nan 8.300 nan 0.000 0.524 235 L N 0.606 121.979 121.223 0.250 0.000 2.046 235 L HA -0.126 4.214 4.340 0.000 0.000 0.208 235 L C -0.405 176.567 176.870 0.170 0.000 1.077 235 L CA 1.484 56.435 54.840 0.185 0.000 0.747 235 L CB -1.654 40.469 42.059 0.107 0.000 0.896 235 L HN 0.084 nan 8.230 nan 0.000 0.432 236 P HA -0.216 nan 4.420 nan 0.000 0.215 236 P C 1.265 178.664 177.300 0.166 0.000 1.157 236 P CA 1.285 64.458 63.100 0.122 0.000 0.863 236 P CB -0.119 31.651 31.700 0.116 0.000 0.787 237 W N 0.546 121.927 121.300 0.136 0.000 2.318 237 W HA -0.203 4.457 4.660 0.000 0.000 0.313 237 W C 2.000 178.653 176.519 0.223 0.000 1.221 237 W CA 1.599 59.087 57.345 0.237 0.000 1.266 237 W CB -0.871 28.831 29.460 0.404 0.000 1.150 237 W HN -0.195 nan 8.180 nan 0.000 0.496 238 I N 0.180 120.959 120.570 0.348 0.000 2.179 238 I HA -0.327 3.843 4.170 0.000 0.000 0.242 238 I C 2.649 178.642 176.117 -0.206 0.000 1.088 238 I CA 1.648 62.975 61.300 0.045 0.000 1.357 238 I CB -0.766 37.331 38.000 0.162 0.000 1.051 238 I HN -0.048 nan 8.210 nan 0.000 0.409 239 R N 0.746 121.171 120.500 -0.126 0.000 2.081 239 R HA -0.159 4.181 4.340 0.000 0.000 0.235 239 R C 2.682 178.819 176.300 -0.271 0.000 1.131 239 R CA 1.966 57.956 56.100 -0.183 0.000 0.960 239 R CB -0.391 29.849 30.300 -0.100 0.000 0.856 239 R HN 0.507 nan 8.270 nan 0.000 0.436 240 S N 0.331 115.849 115.700 -0.303 0.000 2.348 240 S HA -0.177 4.293 4.470 0.000 0.000 0.221 240 S C 1.719 175.993 174.600 -0.544 0.000 1.033 240 S CA 1.030 58.984 58.200 -0.411 0.000 1.010 240 S CB -0.623 62.285 63.200 -0.488 0.000 0.891 240 S HN 0.399 nan 8.310 nan 0.000 0.442 241 H N 2.023 120.759 119.070 -0.556 0.000 2.567 241 H HA 0.084 4.640 4.556 0.000 0.000 0.276 241 H C 1.357 176.224 175.328 -0.769 0.000 1.016 241 H CA 1.512 57.176 56.048 -0.639 0.000 1.186 241 H CB -0.314 28.882 29.762 -0.944 0.000 1.351 241 H HN 0.782 nan 8.280 nan 0.000 0.605 242 T N -2.618 111.511 114.554 -0.709 0.000 3.200 242 T HA 0.232 4.582 4.350 0.000 0.000 0.284 242 T C 0.601 175.027 174.700 -0.456 0.000 1.009 242 T CA -0.572 60.911 62.100 -1.027 0.000 0.907 242 T CB 0.856 68.997 68.868 -1.212 0.000 1.120 242 T HN -0.013 nan 8.240 nan 0.000 0.534 243 K N 0.000 120.234 120.400 -0.276 0.000 2.780 243 K HA 0.000 4.320 4.320 0.000 0.000 0.191 243 K CA 0.000 56.204 56.287 -0.139 0.000 0.838 243 K CB 0.000 32.419 32.500 -0.135 0.000 1.064 243 K HN 0.000 nan 8.250 nan 0.000 0.543