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 2cx3_1_A DATA FIRST_RESID 4 DATA SEQUENCE LVELGEKAPD FTLPNQDFEP VNLYEVLKRG RPAVLIFFPA AFSPVcTKEL DATA SEQUENCE cTFRDKXAQL EKANAEVLAI SVDSPWCLKK FKDENRLAFN LLSDYNREVI DATA SEQUENCE KLYNVYHEDL KGLKXVAKRA VFIVKPDGTV AYKWVTDNPL NEPDYDEVVR DATA SEQUENCE EANKIAGELV 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.811 176.870 -0.098 0.000 1.165 4 L CA 0.000 54.791 54.840 -0.081 0.000 0.813 4 L CB 0.000 42.020 42.059 -0.066 0.000 0.961 5 V N 2.042 121.904 119.914 -0.087 0.000 2.960 5 V HA 0.885 5.005 4.120 -0.000 0.000 0.315 5 V C -0.868 175.238 176.094 0.021 0.000 1.087 5 V CA -0.508 61.756 62.300 -0.061 0.000 0.982 5 V CB 1.995 33.738 31.823 -0.133 0.000 1.039 5 V HN 0.789 nan 8.190 nan 0.000 0.437 6 E N 1.020 121.239 120.200 0.032 0.000 2.407 6 E HA 0.489 4.839 4.350 -0.000 0.000 0.279 6 E C -1.295 175.325 176.600 0.033 0.000 1.012 6 E CA -0.699 55.710 56.400 0.016 0.000 0.800 6 E CB 1.375 31.065 29.700 -0.017 0.000 1.276 6 E HN 0.405 nan 8.360 nan 0.000 0.452 7 L N 2.140 123.369 121.223 0.010 0.000 2.517 7 L HA 0.121 4.461 4.340 -0.000 0.000 0.294 7 L C 1.878 178.771 176.870 0.037 0.000 1.264 7 L CA 2.408 57.265 54.840 0.029 0.000 0.839 7 L CB -0.752 41.312 42.059 0.009 0.000 1.098 7 L HN 1.018 nan 8.230 nan 0.000 0.525 8 G N 1.605 110.436 108.800 0.052 0.000 2.855 8 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.231 8 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.231 8 G C 0.465 175.390 174.900 0.041 0.000 1.242 8 G CA 0.464 45.589 45.100 0.042 0.000 0.789 8 G HN 0.670 nan 8.290 nan 0.000 0.517 9 E N 1.193 121.414 120.200 0.035 0.000 2.458 9 E HA 0.296 4.646 4.350 -0.000 0.000 0.264 9 E C 0.441 177.066 176.600 0.042 0.000 1.097 9 E CA 0.332 56.748 56.400 0.026 0.000 0.973 9 E CB 0.466 30.172 29.700 0.011 0.000 0.963 9 E HN 0.482 nan 8.360 nan 0.000 0.451 10 K N 0.829 121.249 120.400 0.034 0.000 2.258 10 K HA 0.304 4.624 4.320 -0.000 0.000 0.284 10 K C -0.784 175.857 176.600 0.068 0.000 1.051 10 K CA -0.411 55.910 56.287 0.056 0.000 0.923 10 K CB 0.823 33.351 32.500 0.047 0.000 1.046 10 K HN 0.547 nan 8.250 nan 0.000 0.474 11 A N 5.939 128.831 122.820 0.121 0.000 2.520 11 A HA 0.236 4.556 4.320 -0.000 0.000 0.245 11 A C -2.269 175.410 177.584 0.157 0.000 1.072 11 A CA -1.095 51.011 52.037 0.115 0.000 0.761 11 A CB -0.298 18.858 19.000 0.260 0.000 1.004 11 A HN 0.577 nan 8.150 nan 0.000 0.499 12 P HA 0.153 nan 4.420 nan 0.000 0.271 12 P C -0.328 176.961 177.300 -0.020 0.000 1.216 12 P CA -0.158 62.948 63.100 0.010 0.000 0.771 12 P CB 0.656 32.313 31.700 -0.072 0.000 0.864 13 D N 2.392 122.542 120.400 -0.415 0.000 2.363 13 D HA 0.426 5.066 4.640 -0.000 0.000 0.240 13 D C -0.577 175.584 176.300 -0.233 0.000 1.236 13 D CA 0.476 53.934 54.000 -0.903 0.000 0.927 13 D CB 0.179 40.233 40.800 -1.242 0.000 1.150 13 D HN 0.281 nan 8.370 nan 0.000 0.458 14 F N -2.564 117.241 119.950 -0.243 0.000 2.890 14 F HA 0.450 4.977 4.527 -0.000 0.000 0.326 14 F C -1.782 173.964 175.800 -0.090 0.000 1.143 14 F CA -0.994 56.942 58.000 -0.106 0.000 0.906 14 F CB 0.661 39.641 39.000 -0.033 0.000 1.303 14 F HN 0.143 nan 8.300 nan 0.000 0.447 15 T N 2.928 117.675 114.554 0.321 0.000 2.921 15 T HA 0.787 5.137 4.350 -0.000 0.000 0.297 15 T C -1.071 173.740 174.700 0.186 0.000 1.013 15 T CA -0.564 61.653 62.100 0.195 0.000 0.990 15 T CB 1.635 70.543 68.868 0.068 0.000 1.023 15 T HN 0.769 nan 8.240 nan 0.000 0.447 16 L N 2.999 124.314 121.223 0.152 0.000 2.376 16 L HA 0.617 4.957 4.340 -0.000 0.000 0.258 16 L C -2.707 174.162 176.870 -0.001 0.000 1.013 16 L CA -2.810 52.057 54.840 0.045 0.000 0.822 16 L CB 3.078 45.135 42.059 -0.004 0.000 1.388 16 L HN 0.362 nan 8.230 nan 0.000 0.413 17 P HA 0.217 nan 4.420 nan 0.000 0.288 17 P C -1.462 175.731 177.300 -0.178 0.000 1.267 17 P CA -0.582 62.441 63.100 -0.129 0.000 0.815 17 P CB 0.671 32.236 31.700 -0.225 0.000 0.989 18 N N 2.291 120.899 118.700 -0.153 0.000 2.566 18 N HA 0.065 4.805 4.740 -0.000 0.000 0.299 18 N C 0.896 176.266 175.510 -0.232 0.000 1.277 18 N CA -0.378 52.592 53.050 -0.134 0.000 0.965 18 N CB -0.092 38.363 38.487 -0.052 0.000 1.142 18 N HN 0.163 nan 8.380 nan 0.000 0.596 19 Q N -0.496 119.216 119.800 -0.148 0.000 2.217 19 Q HA -0.102 4.238 4.340 -0.000 0.000 0.209 19 Q C -0.160 175.734 176.000 -0.176 0.000 0.988 19 Q CA 1.790 57.500 55.803 -0.155 0.000 0.878 19 Q CB -0.330 28.380 28.738 -0.047 0.000 0.909 19 Q HN 0.593 nan 8.270 nan 0.000 0.424 20 D N -0.999 119.341 120.400 -0.100 0.000 2.491 20 D HA 0.141 4.781 4.640 -0.000 0.000 0.228 20 D C -0.487 175.874 176.300 0.101 0.000 1.183 20 D CA -0.265 53.743 54.000 0.014 0.000 0.827 20 D CB -0.054 40.764 40.800 0.030 0.000 0.989 20 D HN 0.133 nan 8.370 nan 0.000 0.494 21 F N 0.644 120.496 119.950 -0.163 0.000 3.021 21 F HA -0.274 4.253 4.527 -0.000 0.000 0.294 21 F C 0.589 176.330 175.800 -0.097 0.000 0.761 21 F CA 0.614 58.513 58.000 -0.168 0.000 1.102 21 F CB -1.752 37.118 39.000 -0.216 0.000 1.380 21 F HN -0.007 nan 8.300 nan 0.000 0.387 22 E N 1.160 121.388 120.200 0.047 0.000 2.289 22 E HA 0.209 4.559 4.350 -0.000 0.000 0.278 22 E C -2.093 174.516 176.600 0.014 0.000 1.032 22 E CA -1.694 54.726 56.400 0.034 0.000 0.854 22 E CB 0.641 30.355 29.700 0.022 0.000 1.046 22 E HN -0.104 nan 8.360 nan 0.000 0.409 23 P HA 0.040 nan 4.420 nan 0.000 0.271 23 P C -1.121 176.189 177.300 0.017 0.000 1.218 23 P CA -0.117 62.995 63.100 0.019 0.000 0.780 23 P CB 0.724 32.439 31.700 0.025 0.000 0.901 24 V N 3.513 123.441 119.914 0.024 0.000 2.488 24 V HA 0.265 4.385 4.120 -0.000 0.000 0.293 24 V C -0.174 175.923 176.094 0.006 0.000 1.027 24 V CA -0.667 61.644 62.300 0.020 0.000 0.862 24 V CB 1.366 33.208 31.823 0.032 0.000 1.008 24 V HN 0.565 nan 8.190 nan 0.000 0.428 25 N N 3.823 122.501 118.700 -0.038 0.000 2.455 25 N HA 0.175 4.914 4.740 -0.000 0.000 0.280 25 N C 0.839 176.223 175.510 -0.210 0.000 1.055 25 N CA -0.576 52.404 53.050 -0.116 0.000 0.961 25 N CB 1.987 40.434 38.487 -0.067 0.000 1.121 25 N HN 0.589 nan 8.380 nan 0.000 0.476 26 L N 6.141 127.060 121.223 -0.507 0.000 1.970 26 L HA -0.181 4.159 4.340 -0.000 0.000 0.212 26 L C 1.565 178.377 176.870 -0.097 0.000 1.071 26 L CA 1.902 56.428 54.840 -0.522 0.000 0.751 26 L CB -1.139 40.282 42.059 -1.062 0.000 0.889 26 L HN 0.621 nan 8.230 nan 0.000 0.432 27 Y N 0.381 120.566 120.300 -0.193 0.000 2.256 27 Y HA -0.231 4.319 4.550 -0.000 0.000 0.288 27 Y C 2.761 178.621 175.900 -0.067 0.000 1.155 27 Y CA 1.386 59.427 58.100 -0.099 0.000 1.203 27 Y CB -0.950 37.467 38.460 -0.072 0.000 0.980 27 Y HN 0.500 nan 8.280 nan 0.000 0.530 28 E N -0.304 119.952 120.200 0.094 0.000 2.268 28 E HA -0.105 4.245 4.350 -0.000 0.000 0.195 28 E C 1.990 178.607 176.600 0.028 0.000 0.995 28 E CA 0.846 57.274 56.400 0.045 0.000 0.836 28 E CB 0.080 29.792 29.700 0.020 0.000 0.763 28 E HN 0.221 nan 8.360 nan 0.000 0.491 29 V N 0.551 120.478 119.914 0.021 0.000 2.599 29 V HA -0.142 3.977 4.120 -0.000 0.000 0.245 29 V C 2.197 178.309 176.094 0.030 0.000 1.046 29 V CA 0.881 63.192 62.300 0.019 0.000 1.065 29 V CB -0.213 31.614 31.823 0.006 0.000 0.703 29 V HN 0.321 nan 8.190 nan 0.000 0.464 30 L N -0.127 121.123 121.223 0.045 0.000 2.131 30 L HA -0.156 4.184 4.340 -0.000 0.000 0.210 30 L C 2.412 179.291 176.870 0.014 0.000 1.092 30 L CA 1.348 56.211 54.840 0.038 0.000 0.759 30 L CB -0.428 41.661 42.059 0.050 0.000 0.903 30 L HN 0.259 nan 8.230 nan 0.000 0.435 31 K N 0.181 120.590 120.400 0.015 0.000 2.515 31 K HA -0.090 4.230 4.320 -0.000 0.000 0.196 31 K C 1.952 178.556 176.600 0.007 0.000 1.038 31 K CA 0.682 56.970 56.287 0.003 0.000 0.967 31 K CB 0.053 32.559 32.500 0.011 0.000 0.780 31 K HN 0.167 nan 8.250 nan 0.000 0.483 32 R N -1.735 118.774 120.500 0.014 0.000 2.236 32 R HA 0.069 4.409 4.340 -0.000 0.000 0.208 32 R C 1.166 177.473 176.300 0.012 0.000 1.036 32 R CA 0.824 56.932 56.100 0.014 0.000 1.001 32 R CB 0.339 30.650 30.300 0.018 0.000 0.896 32 R HN 0.421 nan 8.270 nan 0.000 0.464 33 G N 0.600 109.407 108.800 0.011 0.000 2.339 33 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.209 33 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.209 33 G C 0.157 175.065 174.900 0.014 0.000 1.015 33 G CA -0.438 44.667 45.100 0.009 0.000 0.635 33 G HN 0.230 nan 8.290 nan 0.000 0.499 34 R N 1.210 121.721 120.500 0.019 0.000 2.607 34 R HA 0.597 4.937 4.340 -0.000 0.000 0.261 34 R C -2.545 173.775 176.300 0.033 0.000 1.051 34 R CA -1.740 54.374 56.100 0.024 0.000 1.110 34 R CB 0.703 31.018 30.300 0.025 0.000 1.158 34 R HN 0.136 nan 8.270 nan 0.000 0.543 35 P HA 0.139 nan 4.420 nan 0.000 0.274 35 P C -1.383 175.958 177.300 0.067 0.000 1.246 35 P CA -0.277 62.857 63.100 0.056 0.000 0.795 35 P CB 0.862 32.596 31.700 0.056 0.000 1.006 36 A N 1.447 124.324 122.820 0.095 0.000 2.304 36 A HA 0.532 4.852 4.320 -0.000 0.000 0.314 36 A C -0.831 176.838 177.584 0.143 0.000 1.187 36 A CA -0.578 51.522 52.037 0.104 0.000 0.810 36 A CB 0.523 19.587 19.000 0.106 0.000 1.183 36 A HN 0.309 nan 8.150 nan 0.000 0.487 37 V N 4.317 124.300 119.914 0.115 0.000 2.350 37 V HA 0.331 4.450 4.120 -0.000 0.000 0.276 37 V C -0.206 175.980 176.094 0.153 0.000 1.028 37 V CA -0.173 62.215 62.300 0.146 0.000 0.860 37 V CB 0.861 32.729 31.823 0.076 0.000 0.990 37 V HN 0.729 nan 8.190 nan 0.000 0.453 38 L N 6.354 127.741 121.223 0.274 0.000 2.296 38 L HA 0.624 4.964 4.340 -0.000 0.000 0.286 38 L C -0.947 176.143 176.870 0.368 0.000 1.023 38 L CA -0.548 54.451 54.840 0.265 0.000 0.812 38 L CB 1.535 43.812 42.059 0.363 0.000 1.223 38 L HN 0.435 nan 8.230 nan 0.000 0.421 39 I N 3.430 124.121 120.570 0.201 0.000 2.410 39 I HA 0.395 4.565 4.170 -0.000 0.000 0.286 39 I C -0.444 175.857 176.117 0.306 0.000 1.009 39 I CA -0.060 61.442 61.300 0.337 0.000 1.111 39 I CB 1.257 39.401 38.000 0.240 0.000 1.262 39 I HN 0.190 nan 8.210 nan 0.000 0.443 40 F N 6.950 127.080 119.950 0.299 0.000 2.422 40 F HA 0.711 5.238 4.527 -0.000 0.000 0.333 40 F C -0.059 175.948 175.800 0.344 0.000 1.095 40 F CA -0.845 57.288 58.000 0.222 0.000 1.038 40 F CB 1.146 40.210 39.000 0.107 0.000 1.156 40 F HN 0.307 nan 8.300 nan 0.000 0.483 41 F N 2.060 122.140 119.950 0.216 0.000 2.608 41 F HA 0.571 5.098 4.527 -0.000 0.000 0.309 41 F C -2.402 173.464 175.800 0.110 0.000 1.103 41 F CA -2.429 55.670 58.000 0.164 0.000 0.954 41 F CB 1.113 40.189 39.000 0.127 0.000 1.267 41 F HN 0.174 nan 8.300 nan 0.000 0.444 42 P HA -0.111 nan 4.420 nan 0.000 0.211 42 P C 0.055 177.317 177.300 -0.063 0.000 1.181 42 P CA 2.289 65.427 63.100 0.063 0.000 0.929 42 P CB 0.129 31.898 31.700 0.116 0.000 0.789 43 A N -1.667 121.190 122.820 0.061 0.000 2.574 43 A HA 0.650 4.970 4.320 -0.000 0.000 0.297 43 A C -0.811 176.834 177.584 0.102 0.000 1.062 43 A CA -0.301 51.748 52.037 0.020 0.000 0.686 43 A CB 1.153 20.167 19.000 0.022 0.000 1.285 43 A HN 0.318 nan 8.150 nan 0.000 0.403 44 A N 0.261 123.043 122.820 -0.062 0.000 2.386 44 A HA 0.643 4.963 4.320 -0.000 0.000 0.248 44 A C 0.253 177.621 177.584 -0.361 0.000 1.082 44 A CA 0.497 52.122 52.037 -0.686 0.000 0.789 44 A CB -0.824 17.509 19.000 -1.111 0.000 1.025 44 A HN 1.838 nan 8.150 nan 0.000 0.490 45 F N -0.321 119.541 119.950 -0.146 0.000 3.057 45 F HA -0.198 4.329 4.527 -0.000 0.000 0.287 45 F C 0.893 176.899 175.800 0.343 0.000 0.834 45 F CA 0.783 58.929 58.000 0.244 0.000 1.147 45 F CB -1.604 37.507 39.000 0.184 0.000 1.245 45 F HN 0.596 nan 8.300 nan 0.000 0.509 46 S N 1.395 117.260 115.700 0.276 0.000 2.525 46 S HA 0.674 5.144 4.470 -0.000 0.000 0.290 46 S C -1.880 172.634 174.600 -0.142 0.000 1.152 46 S CA -1.287 56.985 58.200 0.120 0.000 1.072 46 S CB 1.634 64.880 63.200 0.076 0.000 1.027 46 S HN 0.069 nan 8.310 nan 0.000 0.500 47 P HA 0.419 nan 4.420 nan 0.000 0.282 47 P C -0.997 176.117 177.300 -0.310 0.000 1.259 47 P CA -0.633 61.972 63.100 -0.825 0.000 0.826 47 P CB 1.120 32.177 31.700 -1.072 0.000 1.064 48 V N -1.280 118.500 119.914 -0.224 0.000 2.483 48 V HA 0.638 4.758 4.120 -0.000 0.000 0.295 48 V C -0.299 175.759 176.094 -0.060 0.000 1.035 48 V CA -0.587 61.671 62.300 -0.070 0.000 0.896 48 V CB 0.812 32.639 31.823 0.006 0.000 0.986 48 V HN 0.608 nan 8.190 nan 0.000 0.447 49 c N 3.364 121.948 118.600 -0.026 0.000 2.634 49 c HA 0.870 5.440 4.570 -0.000 0.000 0.313 49 c C 1.000 175.094 174.090 0.007 0.000 1.198 49 c CA 0.217 56.538 56.329 -0.014 0.000 1.605 49 c CB 1.836 44.336 42.510 -0.018 0.000 2.196 49 c HN 1.211 nan 8.230 nan 0.000 0.486 50 T N -0.067 114.493 114.554 0.010 0.000 2.920 50 T HA 0.321 4.671 4.350 -0.000 0.000 0.292 50 T C 1.318 176.026 174.700 0.014 0.000 1.093 50 T CA -0.031 62.078 62.100 0.015 0.000 0.944 50 T CB 0.373 69.251 68.868 0.017 0.000 1.605 50 T HN 0.590 nan 8.240 nan 0.000 0.590 51 K N 1.196 121.604 120.400 0.014 0.000 2.000 51 K HA -0.163 4.156 4.320 -0.000 0.000 0.218 51 K C 1.975 178.582 176.600 0.012 0.000 1.053 51 K CA 2.425 58.720 56.287 0.013 0.000 0.946 51 K CB -0.212 32.296 32.500 0.013 0.000 0.723 51 K HN 0.795 nan 8.250 nan 0.000 0.446 52 E N -0.655 119.553 120.200 0.013 0.000 2.601 52 E HA 0.070 4.420 4.350 -0.000 0.000 0.219 52 E C -0.125 176.485 176.600 0.016 0.000 0.964 52 E CA -0.266 56.142 56.400 0.013 0.000 1.050 52 E CB -0.154 29.554 29.700 0.014 0.000 1.068 52 E HN 0.226 nan 8.360 nan 0.000 0.496 53 L N 0.780 122.013 121.223 0.016 0.000 2.358 53 L HA 0.607 4.947 4.340 -0.000 0.000 0.268 53 L C -1.260 175.618 176.870 0.014 0.000 1.032 53 L CA -0.422 54.430 54.840 0.020 0.000 0.805 53 L CB 1.950 44.023 42.059 0.023 0.000 1.253 53 L HN 0.118 nan 8.230 nan 0.000 0.452 54 c N 1.177 119.787 118.600 0.017 0.000 2.891 54 c HA 0.867 5.436 4.570 -0.000 0.000 0.342 54 c C -0.525 173.574 174.090 0.015 0.000 1.126 54 c CA -0.121 56.206 56.329 -0.005 0.000 1.322 54 c CB 1.267 43.772 42.510 -0.008 0.000 1.763 54 c HN 1.044 nan 8.230 nan 0.000 0.491 55 T N -1.035 113.504 114.554 -0.025 0.000 2.718 55 T HA 0.575 4.925 4.350 -0.000 0.000 0.306 55 T C -0.633 174.042 174.700 -0.040 0.000 1.485 55 T CA -0.423 61.716 62.100 0.065 0.000 0.997 55 T CB 0.681 69.611 68.868 0.103 0.000 1.504 55 T HN 0.193 nan 8.240 nan 0.000 0.497 56 F N 0.362 120.363 119.950 0.085 0.000 2.750 56 F HA 0.441 4.968 4.527 -0.000 0.000 0.297 56 F C 1.490 177.346 175.800 0.093 0.000 1.138 56 F CA -0.832 57.232 58.000 0.107 0.000 1.346 56 F CB 0.254 39.328 39.000 0.125 0.000 0.965 56 F HN 0.355 nan 8.300 nan 0.000 0.514 57 R N 1.510 122.121 120.500 0.184 0.000 3.268 57 R HA 0.086 4.426 4.340 -0.000 0.000 0.217 57 R C -0.936 175.435 176.300 0.119 0.000 1.568 57 R CA -0.057 56.122 56.100 0.132 0.000 1.322 57 R CB -0.583 29.777 30.300 0.100 0.000 1.280 57 R HN 0.018 nan 8.270 nan 0.000 0.667 58 D N 2.734 123.211 120.400 0.128 0.000 2.427 58 D HA 0.159 4.799 4.640 -0.000 0.000 0.226 58 D C -0.618 175.711 176.300 0.048 0.000 1.076 58 D CA -0.518 53.561 54.000 0.131 0.000 0.849 58 D CB 0.856 41.743 40.800 0.146 0.000 1.052 58 D HN 0.241 nan 8.370 nan 0.000 0.515 62 Q N 0.178 119.932 119.800 -0.076 0.000 2.378 62 Q HA 0.151 4.490 4.340 -0.000 0.000 0.205 62 Q C 1.326 177.321 176.000 -0.008 0.000 0.954 62 Q CA 0.804 56.593 55.803 -0.023 0.000 0.901 62 Q CB -0.136 28.603 28.738 0.001 0.000 0.981 62 Q HN 0.747 nan 8.270 nan 0.000 0.483 63 L N 0.610 121.804 121.223 -0.047 0.000 2.456 63 L HA -0.139 4.201 4.340 -0.000 0.000 0.224 63 L C 1.530 178.395 176.870 -0.008 0.000 1.148 63 L CA 0.778 55.575 54.840 -0.071 0.000 0.825 63 L CB -0.245 41.653 42.059 -0.268 0.000 0.937 63 L HN 0.252 nan 8.230 nan 0.000 0.450 64 E N 0.253 120.506 120.200 0.088 0.000 2.347 64 E HA -0.161 4.189 4.350 -0.000 0.000 0.196 64 E C 1.774 178.406 176.600 0.052 0.000 1.008 64 E CA 0.553 57.026 56.400 0.122 0.000 0.852 64 E CB 0.078 29.853 29.700 0.124 0.000 0.783 64 E HN 0.467 nan 8.360 nan 0.000 0.505 65 K N 0.870 121.287 120.400 0.028 0.000 2.288 65 K HA 0.064 4.384 4.320 -0.000 0.000 0.201 65 K C 0.830 177.434 176.600 0.007 0.000 1.048 65 K CA 0.237 56.532 56.287 0.013 0.000 0.956 65 K CB 0.166 32.670 32.500 0.006 0.000 0.746 65 K HN -0.006 nan 8.250 nan 0.000 0.461 66 A N 1.814 124.636 122.820 0.003 0.000 2.407 66 A HA 0.063 4.383 4.320 -0.000 0.000 0.248 66 A C 0.184 177.772 177.584 0.005 0.000 1.082 66 A CA -0.260 51.774 52.037 -0.004 0.000 0.785 66 A CB 0.170 19.162 19.000 -0.014 0.000 1.020 66 A HN 0.162 nan 8.150 nan 0.000 0.489 67 N N 0.702 119.404 118.700 0.003 0.000 2.802 67 N HA 0.403 5.143 4.740 -0.000 0.000 0.288 67 N C -0.429 175.090 175.510 0.014 0.000 1.268 67 N CA 0.621 53.676 53.050 0.009 0.000 1.035 67 N CB 0.101 38.591 38.487 0.005 0.000 1.353 67 N HN 0.771 nan 8.380 nan 0.000 0.522 68 A N 0.047 122.878 122.820 0.019 0.000 2.594 68 A HA 0.411 4.731 4.320 -0.000 0.000 0.291 68 A C -0.756 176.846 177.584 0.031 0.000 1.105 68 A CA -0.670 51.383 52.037 0.027 0.000 0.694 68 A CB 1.418 20.437 19.000 0.031 0.000 1.291 68 A HN 0.174 nan 8.150 nan 0.000 0.410 69 E N 0.595 120.819 120.200 0.040 0.000 2.166 69 E HA 0.430 4.779 4.350 -0.000 0.000 0.279 69 E C -0.730 175.893 176.600 0.038 0.000 1.095 69 E CA 0.229 56.657 56.400 0.047 0.000 0.888 69 E CB 0.531 30.260 29.700 0.048 0.000 1.041 69 E HN 0.407 nan 8.360 nan 0.000 0.414 70 V N 6.485 126.411 119.914 0.020 0.000 2.465 70 V HA 0.286 4.405 4.120 -0.000 0.000 0.279 70 V C 0.095 176.178 176.094 -0.017 0.000 1.045 70 V CA -0.509 61.744 62.300 -0.078 0.000 0.938 70 V CB 0.856 32.481 31.823 -0.330 0.000 0.986 70 V HN 0.601 nan 8.190 nan 0.000 0.467 71 L N 4.852 126.061 121.223 -0.023 0.000 2.442 71 L HA 0.604 4.944 4.340 -0.000 0.000 0.261 71 L C 0.209 177.080 176.870 0.000 0.000 1.000 71 L CA -0.447 54.416 54.840 0.038 0.000 0.882 71 L CB 1.480 43.574 42.059 0.059 0.000 1.207 71 L HN 0.716 nan 8.230 nan 0.000 0.443 72 A N 4.973 127.846 122.820 0.089 0.000 2.363 72 A HA 0.787 5.107 4.320 -0.000 0.000 0.270 72 A C -0.319 177.336 177.584 0.118 0.000 1.121 72 A CA -0.022 52.120 52.037 0.175 0.000 0.800 72 A CB 0.316 19.536 19.000 0.367 0.000 1.052 72 A HN 0.663 nan 8.150 nan 0.000 0.493 73 I N 1.953 122.471 120.570 -0.086 0.000 2.582 73 I HA 0.547 4.717 4.170 -0.000 0.000 0.292 73 I C 0.048 175.822 176.117 -0.571 0.000 1.066 73 I CA -0.291 60.769 61.300 -0.400 0.000 1.053 73 I CB 2.452 39.912 38.000 -0.901 0.000 1.241 73 I HN 0.763 nan 8.210 nan 0.000 0.421 74 S N 3.282 118.626 115.700 -0.594 0.000 2.570 74 S HA 0.374 4.844 4.470 -0.000 0.000 0.270 74 S C 0.199 174.579 174.600 -0.367 0.000 1.149 74 S CA -0.696 57.065 58.200 -0.733 0.000 0.837 74 S CB 1.721 64.092 63.200 -1.383 0.000 1.124 74 S HN 0.534 nan 8.310 nan 0.000 0.465 75 V N -1.244 118.508 119.914 -0.270 0.000 3.444 75 V HA 0.152 4.272 4.120 -0.000 0.000 0.271 75 V C 0.391 176.414 176.094 -0.117 0.000 1.188 75 V CA 0.384 62.581 62.300 -0.173 0.000 1.168 75 V CB -1.564 30.155 31.823 -0.173 0.000 0.810 75 V HN 0.767 nan 8.190 nan 0.000 0.500 76 D N 2.210 122.542 120.400 -0.114 0.000 2.354 76 D HA 0.178 4.818 4.640 -0.000 0.000 0.238 76 D C 0.841 177.239 176.300 0.163 0.000 1.250 76 D CA 0.983 54.993 54.000 0.017 0.000 0.911 76 D CB 1.032 41.824 40.800 -0.013 0.000 1.163 76 D HN 0.618 nan 8.370 nan 0.000 0.456 77 S N -0.324 115.542 115.700 0.277 0.000 2.652 77 S HA 0.306 4.776 4.470 -0.000 0.000 0.270 77 S C -1.967 172.632 174.600 -0.001 0.000 1.243 77 S CA -1.080 57.259 58.200 0.231 0.000 0.999 77 S CB 1.913 65.329 63.200 0.360 0.000 0.973 77 S HN 0.054 nan 8.310 nan 0.000 0.544 78 P HA -0.071 nan 4.420 nan 0.000 0.215 78 P C 1.218 178.378 177.300 -0.234 0.000 1.153 78 P CA 1.172 63.933 63.100 -0.566 0.000 0.853 78 P CB -0.071 30.671 31.700 -1.597 0.000 0.788 79 W N -1.037 120.274 121.300 0.018 0.000 2.342 79 W HA -0.164 4.496 4.660 -0.000 0.000 0.297 79 W C 2.585 179.191 176.519 0.145 0.000 1.213 79 W CA 0.647 58.068 57.345 0.128 0.000 1.251 79 W CB -1.625 27.932 29.460 0.162 0.000 1.136 79 W HN 0.086 nan 8.180 nan 0.000 0.526 80 C N 0.235 119.763 119.300 0.380 0.000 2.476 80 C HA -0.089 4.371 4.460 -0.000 0.000 0.278 80 C C 2.800 177.971 174.990 0.302 0.000 1.274 80 C CA 0.765 60.005 59.018 0.370 0.000 1.713 80 C CB -1.221 26.715 27.740 0.326 0.000 2.039 80 C HN 0.183 nan 8.230 nan 0.000 0.484 81 L N 1.119 122.449 121.223 0.178 0.000 2.083 81 L HA -0.129 4.211 4.340 -0.000 0.000 0.209 81 L C 2.680 179.655 176.870 0.175 0.000 1.083 81 L CA 1.901 56.839 54.840 0.163 0.000 0.752 81 L CB -0.778 41.335 42.059 0.089 0.000 0.899 81 L HN 0.329 nan 8.230 nan 0.000 0.433 82 K N 1.048 121.528 120.400 0.133 0.000 2.057 82 K HA -0.232 4.088 4.320 -0.000 0.000 0.207 82 K C 2.063 178.763 176.600 0.167 0.000 1.049 82 K CA 1.592 57.947 56.287 0.113 0.000 0.931 82 K CB -0.125 32.444 32.500 0.115 0.000 0.714 82 K HN -0.086 nan 8.250 nan 0.000 0.440 83 K N -0.296 120.267 120.400 0.273 0.000 2.026 83 K HA -0.089 4.231 4.320 -0.000 0.000 0.208 83 K C 1.944 178.787 176.600 0.403 0.000 1.048 83 K CA 1.479 57.974 56.287 0.347 0.000 0.929 83 K CB -0.756 32.026 32.500 0.470 0.000 0.713 83 K HN 0.191 nan 8.250 nan 0.000 0.439 84 F N 1.722 121.775 119.950 0.172 0.000 2.075 84 F HA -0.134 4.393 4.527 -0.000 0.000 0.297 84 F C 2.105 177.859 175.800 -0.076 0.000 1.113 84 F CA 1.981 59.902 58.000 -0.132 0.000 1.218 84 F CB -0.462 38.243 39.000 -0.492 0.000 0.984 84 F HN 0.051 nan 8.300 nan 0.000 0.472 85 K N 0.184 120.533 120.400 -0.086 0.000 2.044 85 K HA -0.225 4.094 4.320 -0.000 0.000 0.210 85 K C 1.822 178.287 176.600 -0.225 0.000 1.049 85 K CA 2.142 58.287 56.287 -0.237 0.000 0.927 85 K CB -0.457 31.970 32.500 -0.122 0.000 0.713 85 K HN 0.274 nan 8.250 nan 0.000 0.443 86 D N 0.644 120.988 120.400 -0.092 0.000 2.144 86 D HA -0.149 4.491 4.640 -0.000 0.000 0.199 86 D C 1.767 178.021 176.300 -0.078 0.000 0.984 86 D CA 1.174 55.135 54.000 -0.065 0.000 0.834 86 D CB -0.075 40.727 40.800 0.004 0.000 0.955 86 D HN 0.440 nan 8.370 nan 0.000 0.465 87 E N 0.337 120.504 120.200 -0.055 0.000 2.208 87 E HA -0.091 4.259 4.350 -0.000 0.000 0.193 87 E C 0.803 177.324 176.600 -0.132 0.000 0.988 87 E CA 0.598 56.974 56.400 -0.041 0.000 0.828 87 E CB -0.131 29.619 29.700 0.082 0.000 0.763 87 E HN 0.278 nan 8.360 nan 0.000 0.478 88 N N 0.259 118.790 118.700 -0.281 0.000 2.235 88 N HA 0.124 4.864 4.740 -0.000 0.000 0.209 88 N C -0.672 174.673 175.510 -0.275 0.000 1.122 88 N CA -0.118 52.742 53.050 -0.318 0.000 0.845 88 N CB 0.437 38.594 38.487 -0.550 0.000 1.004 88 N HN -0.024 nan 8.380 nan 0.000 0.499 89 R N 0.387 120.752 120.500 -0.225 0.000 3.484 89 R HA -0.186 4.154 4.340 -0.000 0.000 0.260 89 R C -0.833 175.310 176.300 -0.261 0.000 1.053 89 R CA 0.346 56.330 56.100 -0.194 0.000 0.703 89 R CB -2.072 28.149 30.300 -0.132 0.000 1.089 89 R HN 0.364 nan 8.270 nan 0.000 0.459 90 L N 0.009 120.995 121.223 -0.396 0.000 2.418 90 L HA 0.123 4.463 4.340 -0.000 0.000 0.274 90 L C 1.787 178.313 176.870 -0.574 0.000 1.135 90 L CA 0.342 54.805 54.840 -0.628 0.000 0.870 90 L CB 0.951 42.426 42.059 -0.973 0.000 1.154 90 L HN 0.283 nan 8.230 nan 0.000 0.462 91 A N 4.855 127.405 122.820 -0.450 0.000 1.970 91 A HA 0.008 4.327 4.320 -0.000 0.000 0.216 91 A C 0.813 178.288 177.584 -0.183 0.000 1.170 91 A CA 0.466 52.366 52.037 -0.228 0.000 0.645 91 A CB -0.319 18.638 19.000 -0.071 0.000 0.816 91 A HN 0.641 nan 8.150 nan 0.000 0.447 92 F N -0.708 119.218 119.950 -0.041 0.000 2.352 92 F HA 0.606 5.133 4.527 -0.000 0.000 0.304 92 F C 0.025 175.815 175.800 -0.016 0.000 1.215 92 F CA -1.814 56.173 58.000 -0.022 0.000 1.121 92 F CB -0.242 38.748 39.000 -0.017 0.000 1.329 92 F HN -0.129 nan 8.300 nan 0.000 0.528 93 N N 0.153 119.023 118.700 0.284 0.000 2.498 93 N HA 0.499 5.239 4.740 -0.000 0.000 0.287 93 N C -1.475 174.182 175.510 0.244 0.000 1.097 93 N CA -0.370 52.779 53.050 0.165 0.000 0.973 93 N CB 1.194 39.745 38.487 0.107 0.000 1.153 93 N HN 0.467 nan 8.380 nan 0.000 0.472 94 L N 2.315 123.625 121.223 0.145 0.000 2.325 94 L HA 0.489 4.829 4.340 -0.000 0.000 0.281 94 L C -0.570 176.334 176.870 0.056 0.000 1.004 94 L CA -0.246 54.697 54.840 0.171 0.000 0.823 94 L CB 1.099 43.283 42.059 0.207 0.000 1.236 94 L HN 0.295 nan 8.230 nan 0.000 0.415 95 L N 1.548 122.781 121.223 0.015 0.000 2.322 95 L HA 0.561 4.901 4.340 -0.000 0.000 0.279 95 L C 0.432 177.232 176.870 -0.118 0.000 1.036 95 L CA -0.480 54.322 54.840 -0.063 0.000 0.807 95 L CB 1.798 43.824 42.059 -0.056 0.000 1.226 95 L HN 0.580 nan 8.230 nan 0.000 0.433 96 S N 0.769 116.384 115.700 -0.141 0.000 2.410 96 S HA 0.141 4.611 4.470 -0.000 0.000 0.304 96 S C -0.289 174.251 174.600 -0.100 0.000 1.095 96 S CA -0.617 57.505 58.200 -0.129 0.000 1.089 96 S CB 0.454 63.556 63.200 -0.163 0.000 0.968 96 S HN 0.611 nan 8.310 nan 0.000 0.480 97 D N 4.224 124.556 120.400 -0.113 0.000 3.139 97 D HA 0.156 4.796 4.640 -0.000 0.000 0.268 97 D C 0.606 176.891 176.300 -0.025 0.000 1.322 97 D CA -0.445 53.498 54.000 -0.095 0.000 0.940 97 D CB -0.345 40.362 40.800 -0.156 0.000 1.050 97 D HN 0.721 nan 8.370 nan 0.000 0.503 98 Y N 1.022 121.262 120.300 -0.101 0.000 2.333 98 Y HA -0.114 4.436 4.550 -0.000 0.000 0.290 98 Y C 1.068 176.942 175.900 -0.043 0.000 1.144 98 Y CA 1.264 59.327 58.100 -0.061 0.000 1.228 98 Y CB 0.208 38.646 38.460 -0.036 0.000 0.985 98 Y HN 0.194 nan 8.280 nan 0.000 0.542 99 N N 0.480 119.243 118.700 0.105 0.000 2.268 99 N HA 0.029 4.769 4.740 -0.000 0.000 0.204 99 N C -0.095 175.395 175.510 -0.034 0.000 1.124 99 N CA 0.242 53.318 53.050 0.042 0.000 0.838 99 N CB 0.209 38.737 38.487 0.068 0.000 0.994 99 N HN 0.174 nan 8.380 nan 0.000 0.489 100 R N -0.096 120.364 120.500 -0.067 0.000 3.946 100 R HA -0.178 4.162 4.340 -0.000 0.000 0.329 100 R C 0.623 176.882 176.300 -0.069 0.000 1.209 100 R CA 0.611 56.659 56.100 -0.087 0.000 0.909 100 R CB -1.728 28.496 30.300 -0.127 0.000 1.355 100 R HN 0.370 nan 8.270 nan 0.000 0.539 101 E N 0.615 120.784 120.200 -0.053 0.000 1.998 101 E HA -0.080 4.270 4.350 -0.000 0.000 0.196 101 E C 2.050 178.628 176.600 -0.037 0.000 1.003 101 E CA 1.582 57.959 56.400 -0.039 0.000 0.829 101 E CB -0.343 29.339 29.700 -0.030 0.000 0.777 101 E HN 0.202 nan 8.360 nan 0.000 0.460 102 V N 2.921 122.773 119.914 -0.104 0.000 2.332 102 V HA -0.263 3.857 4.120 -0.000 0.000 0.248 102 V C 2.618 178.721 176.094 0.016 0.000 1.055 102 V CA 2.064 64.273 62.300 -0.151 0.000 1.038 102 V CB -0.939 30.564 31.823 -0.532 0.000 0.651 102 V HN 0.364 nan 8.190 nan 0.000 0.450 103 I N -2.061 118.548 120.570 0.065 0.000 2.530 103 I HA -0.213 3.957 4.170 -0.000 0.000 0.257 103 I C 2.286 178.532 176.117 0.215 0.000 1.179 103 I CA 1.757 63.136 61.300 0.132 0.000 1.440 103 I CB -0.565 37.529 38.000 0.156 0.000 1.087 103 I HN 0.210 nan 8.210 nan 0.000 0.440 104 K N 0.791 121.283 120.400 0.153 0.000 2.128 104 K HA 0.027 4.347 4.320 -0.000 0.000 0.202 104 K C 2.132 178.824 176.600 0.155 0.000 1.050 104 K CA 0.885 57.293 56.287 0.201 0.000 0.966 104 K CB -0.180 32.326 32.500 0.009 0.000 0.759 104 K HN 0.207 nan 8.250 nan 0.000 0.454 105 L N 0.418 121.709 121.223 0.113 0.000 2.043 105 L HA -0.202 4.138 4.340 -0.000 0.000 0.212 105 L C 1.545 178.452 176.870 0.062 0.000 1.075 105 L CA 1.833 56.737 54.840 0.107 0.000 0.752 105 L CB -0.290 41.875 42.059 0.177 0.000 0.891 105 L HN 0.156 nan 8.230 nan 0.000 0.432 106 Y N -0.517 119.695 120.300 -0.147 0.000 2.466 106 Y HA 0.185 4.735 4.550 -0.000 0.000 0.272 106 Y C 1.177 176.942 175.900 -0.225 0.000 1.169 106 Y CA -0.066 57.871 58.100 -0.272 0.000 1.285 106 Y CB -0.610 37.502 38.460 -0.580 0.000 1.078 106 Y HN 0.422 nan 8.280 nan 0.000 0.523 107 N N 0.213 118.899 118.700 -0.023 0.000 2.725 107 N HA -0.173 4.567 4.740 -0.000 0.000 0.251 107 N C -1.174 174.141 175.510 -0.324 0.000 1.031 107 N CA 0.902 53.856 53.050 -0.161 0.000 0.720 107 N CB -1.060 37.337 38.487 -0.150 0.000 0.930 107 N HN 0.086 nan 8.380 nan 0.000 0.543 108 V N -0.734 119.004 119.914 -0.292 0.000 2.405 108 V HA 0.585 4.705 4.120 -0.000 0.000 0.253 108 V C -0.560 175.396 176.094 -0.231 0.000 0.963 108 V CA -0.655 61.440 62.300 -0.343 0.000 1.003 108 V CB -0.612 30.951 31.823 -0.433 0.000 1.251 108 V HN 0.334 nan 8.190 nan 0.000 0.520 109 Y N -1.321 118.865 120.300 -0.190 0.000 2.492 109 Y HA 0.741 5.291 4.550 -0.000 0.000 0.346 109 Y C -0.553 175.243 175.900 -0.173 0.000 0.997 109 Y CA -1.635 56.378 58.100 -0.145 0.000 1.025 109 Y CB 1.226 39.641 38.460 -0.076 0.000 1.263 109 Y HN 0.318 nan 8.280 nan 0.000 0.454 110 H N 3.396 122.573 119.070 0.177 0.000 2.580 110 H HA 0.191 4.747 4.556 -0.000 0.000 0.322 110 H C 0.485 175.915 175.328 0.171 0.000 1.082 110 H CA 0.072 56.183 56.048 0.106 0.000 1.383 110 H CB 1.838 31.627 29.762 0.045 0.000 1.450 110 H HN 0.917 nan 8.280 nan 0.000 0.505 111 E N 1.502 121.863 120.200 0.269 0.000 2.031 111 E HA -0.132 4.218 4.350 -0.000 0.000 0.193 111 E C 0.153 176.814 176.600 0.102 0.000 0.994 111 E CA 1.328 57.834 56.400 0.178 0.000 0.800 111 E CB 0.430 30.208 29.700 0.130 0.000 0.752 111 E HN 0.583 nan 8.360 nan 0.000 0.447 112 D N 0.095 120.549 120.400 0.089 0.000 2.365 112 D HA 0.111 4.751 4.640 -0.000 0.000 0.235 112 D C -1.606 174.696 176.300 0.003 0.000 1.368 112 D CA -0.416 53.606 54.000 0.036 0.000 1.001 112 D CB 0.821 41.632 40.800 0.019 0.000 1.364 112 D HN -0.099 nan 8.370 nan 0.000 0.577 113 L N 4.173 125.381 121.223 -0.025 0.000 2.257 113 L HA 0.369 4.709 4.340 -0.000 0.000 0.290 113 L C 0.885 177.717 176.870 -0.063 0.000 1.044 113 L CA 0.147 54.928 54.840 -0.099 0.000 0.810 113 L CB 0.402 42.361 42.059 -0.166 0.000 1.193 113 L HN 0.481 nan 8.230 nan 0.000 0.425 114 K N 4.198 124.563 120.400 -0.058 0.000 3.048 114 K HA -0.270 4.050 4.320 -0.000 0.000 0.274 114 K C 0.940 177.528 176.600 -0.020 0.000 1.098 114 K CA 0.720 56.986 56.287 -0.034 0.000 0.807 114 K CB -1.772 30.710 32.500 -0.030 0.000 1.217 114 K HN 1.233 nan 8.250 nan 0.000 0.477 115 G N -0.293 108.496 108.800 -0.018 0.000 2.313 115 G HA2 -0.265 3.694 3.960 -0.000 0.000 0.215 115 G HA3 -0.265 3.694 3.960 -0.000 0.000 0.215 115 G C 0.129 175.022 174.900 -0.012 0.000 1.023 115 G CA -0.012 45.082 45.100 -0.011 0.000 0.626 115 G HN 0.137 nan 8.290 nan 0.000 0.503 116 L N 1.715 122.929 121.223 -0.015 0.000 2.410 116 L HA 0.430 4.770 4.340 -0.000 0.000 0.273 116 L C 0.914 177.776 176.870 -0.013 0.000 1.152 116 L CA 0.011 54.841 54.840 -0.017 0.000 0.855 116 L CB 0.710 42.758 42.059 -0.018 0.000 1.129 116 L HN 0.168 nan 8.230 nan 0.000 0.463 120 A N 3.179 126.048 122.820 0.082 0.000 2.492 120 A HA 0.499 4.819 4.320 -0.000 0.000 0.254 120 A C 0.262 177.943 177.584 0.162 0.000 1.091 120 A CA 0.131 52.239 52.037 0.118 0.000 0.768 120 A CB -0.018 19.025 19.000 0.072 0.000 1.028 120 A HN 0.768 nan 8.150 nan 0.000 0.498 121 K N 1.686 122.116 120.400 0.051 0.000 2.168 121 K HA 0.227 4.547 4.320 -0.000 0.000 0.258 121 K C -0.058 176.606 176.600 0.107 0.000 1.010 121 K CA -0.353 55.903 56.287 -0.052 0.000 0.929 121 K CB 0.772 33.023 32.500 -0.415 0.000 0.998 121 K HN 0.652 nan 8.250 nan 0.000 0.479 122 R N 1.173 121.756 120.500 0.140 0.000 2.309 122 R HA 0.195 4.535 4.340 -0.000 0.000 0.331 122 R C -0.623 175.754 176.300 0.129 0.000 1.116 122 R CA -0.162 56.081 56.100 0.238 0.000 0.970 122 R CB 0.434 30.902 30.300 0.279 0.000 1.024 122 R HN 0.559 nan 8.270 nan 0.000 0.472 123 A N 2.588 125.568 122.820 0.267 0.000 2.469 123 A HA 0.719 5.039 4.320 -0.000 0.000 0.299 123 A C -1.052 176.799 177.584 0.444 0.000 1.098 123 A CA -0.653 51.497 52.037 0.189 0.000 0.737 123 A CB 1.942 20.982 19.000 0.067 0.000 1.312 123 A HN 0.372 nan 8.150 nan 0.000 0.414 124 V N 0.957 121.033 119.914 0.271 0.000 2.569 124 V HA 0.597 4.717 4.120 -0.000 0.000 0.301 124 V C -1.570 174.552 176.094 0.048 0.000 1.044 124 V CA -0.237 62.265 62.300 0.336 0.000 0.874 124 V CB 1.116 33.163 31.823 0.373 0.000 1.002 124 V HN 0.700 nan 8.190 nan 0.000 0.424 125 F N 4.349 124.484 119.950 0.309 0.000 2.540 125 F HA 0.680 5.207 4.527 -0.000 0.000 0.317 125 F C -0.054 175.922 175.800 0.294 0.000 1.104 125 F CA -0.781 57.388 58.000 0.282 0.000 0.913 125 F CB 1.973 41.175 39.000 0.337 0.000 1.170 125 F HN 0.227 nan 8.300 nan 0.000 0.450 126 I N 4.012 124.851 120.570 0.448 0.000 2.389 126 I HA 0.480 4.650 4.170 -0.000 0.000 0.288 126 I C -1.041 175.252 176.117 0.294 0.000 0.999 126 I CA -0.898 60.602 61.300 0.333 0.000 1.129 126 I CB 1.673 39.843 38.000 0.284 0.000 1.288 126 I HN 0.202 nan 8.210 nan 0.000 0.444 127 V N 6.478 126.541 119.914 0.249 0.000 2.513 127 V HA 0.355 4.475 4.120 -0.000 0.000 0.299 127 V C 0.168 176.346 176.094 0.139 0.000 1.035 127 V CA -0.952 61.474 62.300 0.209 0.000 0.889 127 V CB 1.945 33.908 31.823 0.233 0.000 0.988 127 V HN 0.639 nan 8.190 nan 0.000 0.440 128 K N 4.417 124.882 120.400 0.109 0.000 2.154 128 K HA 0.283 4.603 4.320 -0.000 0.000 0.264 128 K C -1.775 174.852 176.600 0.044 0.000 1.008 128 K CA -1.482 54.845 56.287 0.068 0.000 0.937 128 K CB 0.815 33.347 32.500 0.053 0.000 1.002 128 K HN 0.317 nan 8.250 nan 0.000 0.469 129 P HA -0.257 nan 4.420 nan 0.000 0.223 129 P C 0.313 177.594 177.300 -0.033 0.000 1.140 129 P CA 1.382 64.484 63.100 0.004 0.000 0.783 129 P CB 0.094 31.796 31.700 0.003 0.000 0.759 130 D N -2.751 117.629 120.400 -0.034 0.000 2.262 130 D HA 0.030 4.669 4.640 -0.000 0.000 0.212 130 D C 1.404 177.631 176.300 -0.123 0.000 0.964 130 D CA 1.322 55.276 54.000 -0.076 0.000 0.875 130 D CB -0.222 40.550 40.800 -0.046 0.000 0.996 130 D HN 0.215 nan 8.370 nan 0.000 0.497 131 G N 0.897 109.670 108.800 -0.045 0.000 2.276 131 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.177 131 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.177 131 G C 0.198 175.137 174.900 0.066 0.000 1.017 131 G CA 0.108 45.204 45.100 -0.006 0.000 0.750 131 G HN 0.601 nan 8.290 nan 0.000 0.506 132 T N -0.890 113.701 114.554 0.062 0.000 2.829 132 T HA 0.621 4.971 4.350 -0.000 0.000 0.282 132 T C 0.307 175.080 174.700 0.121 0.000 0.990 132 T CA -0.661 61.486 62.100 0.079 0.000 1.028 132 T CB 2.519 71.418 68.868 0.052 0.000 0.951 132 T HN 0.662 nan 8.240 nan 0.000 0.460 133 V N 3.425 123.425 119.914 0.142 0.000 2.409 133 V HA 0.317 4.437 4.120 -0.000 0.000 0.270 133 V C 1.454 177.642 176.094 0.157 0.000 1.019 133 V CA 0.187 62.604 62.300 0.195 0.000 1.066 133 V CB -0.629 31.325 31.823 0.217 0.000 1.021 133 V HN 1.186 nan 8.190 nan 0.000 0.476 134 A N 4.760 127.686 122.820 0.177 0.000 2.178 134 A HA 0.241 4.561 4.320 -0.000 0.000 0.211 134 A C 0.412 178.138 177.584 0.236 0.000 1.157 134 A CA 0.549 52.684 52.037 0.162 0.000 0.780 134 A CB 0.120 19.202 19.000 0.136 0.000 0.828 134 A HN 0.767 nan 8.150 nan 0.000 0.476 135 Y N -1.141 119.208 120.300 0.080 0.000 2.558 135 Y HA 0.554 5.104 4.550 -0.000 0.000 0.333 135 Y C -1.077 174.829 175.900 0.010 0.000 1.125 135 Y CA -1.355 56.773 58.100 0.046 0.000 1.039 135 Y CB 1.222 39.710 38.460 0.046 0.000 1.331 135 Y HN 0.041 nan 8.280 nan 0.000 0.456 136 K N 4.502 124.421 120.400 -0.801 0.000 2.561 136 K HA 0.431 4.751 4.320 -0.000 0.000 0.254 136 K C -2.582 173.557 176.600 -0.769 0.000 0.942 136 K CA -0.504 55.309 56.287 -0.790 0.000 0.818 136 K CB 1.752 33.925 32.500 -0.545 0.000 1.306 136 K HN 0.736 nan 8.250 nan 0.000 0.435 137 W N 4.653 125.461 121.300 -0.820 0.000 3.274 137 W HA 0.577 5.236 4.660 -0.000 0.000 0.327 137 W C -2.092 174.203 176.519 -0.372 0.000 1.172 137 W CA -0.326 56.713 57.345 -0.511 0.000 1.217 137 W CB 1.402 30.634 29.460 -0.379 0.000 1.376 137 W HN 0.253 nan 8.180 nan 0.000 0.507 138 V N 4.226 123.425 119.914 -1.192 0.000 3.012 138 V HA 0.772 4.892 4.120 -0.000 0.000 0.307 138 V C -0.374 175.016 176.094 -1.174 0.000 1.166 138 V CA -0.779 60.879 62.300 -1.070 0.000 0.974 138 V CB 2.009 33.483 31.823 -0.582 0.000 1.040 138 V HN 0.621 nan 8.190 nan 0.000 0.428 139 T N -1.798 112.224 114.554 -0.885 0.000 2.903 139 T HA 0.553 4.903 4.350 -0.000 0.000 0.299 139 T C -0.402 174.133 174.700 -0.275 0.000 1.093 139 T CA -0.613 61.169 62.100 -0.531 0.000 1.002 139 T CB 2.259 70.894 68.868 -0.387 0.000 1.127 139 T HN 0.530 nan 8.240 nan 0.000 0.488 140 D N 0.214 120.524 120.400 -0.150 0.000 2.349 140 D HA 0.113 4.753 4.640 -0.000 0.000 0.214 140 D C 0.237 176.619 176.300 0.135 0.000 1.063 140 D CA -0.070 53.926 54.000 -0.006 0.000 0.847 140 D CB 0.219 41.001 40.800 -0.031 0.000 0.933 140 D HN 0.446 nan 8.370 nan 0.000 0.513 141 N N 1.023 119.752 118.700 0.048 0.000 2.437 141 N HA 0.098 4.838 4.740 -0.000 0.000 0.243 141 N C -1.929 173.633 175.510 0.087 0.000 1.041 141 N CA -1.821 51.262 53.050 0.055 0.000 0.940 141 N CB 1.602 40.111 38.487 0.037 0.000 1.133 141 N HN -0.152 nan 8.380 nan 0.000 0.506 142 P HA -0.034 nan 4.420 nan 0.000 0.217 142 P C 0.925 178.270 177.300 0.075 0.000 1.150 142 P CA 1.015 64.165 63.100 0.084 0.000 0.832 142 P CB 0.313 31.978 31.700 -0.059 0.000 0.787 143 L N -1.459 119.787 121.223 0.038 0.000 2.693 143 L HA 0.065 4.405 4.340 -0.000 0.000 0.242 143 L C 0.553 177.455 176.870 0.053 0.000 1.157 143 L CA 0.080 54.938 54.840 0.030 0.000 0.929 143 L CB -1.095 40.966 42.059 0.004 0.000 1.103 143 L HN -0.086 nan 8.230 nan 0.000 0.430 144 N N 1.454 120.209 118.700 0.092 0.000 2.678 144 N HA 0.050 4.790 4.740 -0.000 0.000 0.231 144 N C -0.164 175.440 175.510 0.156 0.000 1.038 144 N CA -0.166 52.957 53.050 0.122 0.000 0.932 144 N CB 0.519 39.097 38.487 0.151 0.000 1.176 144 N HN 0.131 nan 8.380 nan 0.000 0.511 145 E N 2.707 122.958 120.200 0.085 0.000 2.415 145 E HA 0.113 4.463 4.350 -0.000 0.000 0.263 145 E C -2.004 174.522 176.600 -0.123 0.000 0.995 145 E CA -1.250 55.169 56.400 0.030 0.000 0.915 145 E CB 0.602 30.325 29.700 0.040 0.000 0.951 145 E HN 0.372 nan 8.360 nan 0.000 0.449 146 P HA 0.052 nan 4.420 nan 0.000 0.274 146 P C -0.931 175.888 177.300 -0.802 0.000 1.256 146 P CA -0.302 62.346 63.100 -0.752 0.000 0.795 146 P CB 0.476 31.658 31.700 -0.864 0.000 1.038 147 D N 0.347 120.332 120.400 -0.692 0.000 2.468 147 D HA 0.062 4.702 4.640 -0.000 0.000 0.218 147 D C 0.422 176.496 176.300 -0.376 0.000 1.155 147 D CA -0.093 53.652 54.000 -0.424 0.000 0.924 147 D CB -0.114 40.501 40.800 -0.308 0.000 1.029 147 D HN 0.288 nan 8.370 nan 0.000 0.515 148 Y N 1.337 121.560 120.300 -0.128 0.000 2.224 148 Y HA -0.169 4.381 4.550 -0.000 0.000 0.289 148 Y C 2.112 177.954 175.900 -0.096 0.000 1.146 148 Y CA 0.560 58.599 58.100 -0.102 0.000 1.182 148 Y CB 0.143 38.565 38.460 -0.063 0.000 0.983 148 Y HN 0.317 nan 8.280 nan 0.000 0.524 149 D N 0.145 120.577 120.400 0.053 0.000 2.149 149 D HA -0.188 4.452 4.640 -0.000 0.000 0.198 149 D C 2.049 178.318 176.300 -0.051 0.000 0.990 149 D CA 1.476 55.477 54.000 0.002 0.000 0.839 149 D CB -0.153 40.642 40.800 -0.008 0.000 0.948 149 D HN 0.344 nan 8.370 nan 0.000 0.460 150 E N 0.719 120.860 120.200 -0.098 0.000 2.007 150 E HA -0.128 4.222 4.350 -0.000 0.000 0.194 150 E C 2.124 178.614 176.600 -0.184 0.000 0.999 150 E CA 1.136 57.448 56.400 -0.148 0.000 0.811 150 E CB -0.536 29.047 29.700 -0.195 0.000 0.762 150 E HN 0.061 nan 8.360 nan 0.000 0.450 151 V N 0.442 120.249 119.914 -0.179 0.000 2.453 151 V HA -0.257 3.863 4.120 -0.000 0.000 0.252 151 V C 2.542 178.558 176.094 -0.130 0.000 1.068 151 V CA 1.630 63.824 62.300 -0.176 0.000 1.070 151 V CB -0.663 31.133 31.823 -0.045 0.000 0.664 151 V HN 0.169 nan 8.190 nan 0.000 0.461 152 V N -0.369 119.501 119.914 -0.073 0.000 2.343 152 V HA -0.240 3.880 4.120 -0.000 0.000 0.247 152 V C 2.636 178.684 176.094 -0.077 0.000 1.051 152 V CA 2.017 64.286 62.300 -0.052 0.000 1.036 152 V CB -0.714 31.095 31.823 -0.022 0.000 0.654 152 V HN 0.462 nan 8.190 nan 0.000 0.451 153 R N -0.225 120.216 120.500 -0.098 0.000 2.088 153 R HA -0.151 4.189 4.340 -0.000 0.000 0.232 153 R C 2.405 178.625 176.300 -0.132 0.000 1.136 153 R CA 1.608 57.648 56.100 -0.101 0.000 0.926 153 R CB -0.440 29.797 30.300 -0.104 0.000 0.837 153 R HN 0.465 nan 8.270 nan 0.000 0.429 154 E N 0.446 120.514 120.200 -0.221 0.000 2.130 154 E HA -0.198 4.151 4.350 -0.000 0.000 0.196 154 E C 1.882 178.369 176.600 -0.188 0.000 0.998 154 E CA 1.418 57.645 56.400 -0.289 0.000 0.806 154 E CB -0.224 29.079 29.700 -0.662 0.000 0.738 154 E HN 0.367 nan 8.360 nan 0.000 0.459 155 A N 1.758 124.489 122.820 -0.148 0.000 1.898 155 A HA -0.166 4.154 4.320 -0.000 0.000 0.216 155 A C 1.933 179.493 177.584 -0.040 0.000 1.181 155 A CA 1.378 53.375 52.037 -0.066 0.000 0.620 155 A CB -0.356 18.619 19.000 -0.041 0.000 0.819 155 A HN 0.154 nan 8.150 nan 0.000 0.442 156 N N -0.198 118.474 118.700 -0.046 0.000 2.270 156 N HA -0.120 4.620 4.740 -0.000 0.000 0.181 156 N C 1.653 177.145 175.510 -0.029 0.000 1.016 156 N CA 1.368 54.400 53.050 -0.030 0.000 0.870 156 N CB -0.287 38.183 38.487 -0.029 0.000 0.979 156 N HN 0.687 nan 8.380 nan 0.000 0.431 157 K N 1.448 121.822 120.400 -0.044 0.000 1.985 157 K HA -0.040 4.280 4.320 -0.000 0.000 0.210 157 K C 1.999 178.587 176.600 -0.021 0.000 1.047 157 K CA 1.029 57.295 56.287 -0.036 0.000 0.932 157 K CB -0.165 32.303 32.500 -0.054 0.000 0.716 157 K HN 0.006 nan 8.250 nan 0.000 0.439 158 I N 1.286 121.844 120.570 -0.020 0.000 2.264 158 I HA -0.283 3.887 4.170 -0.000 0.000 0.248 158 I C 2.542 178.664 176.117 0.008 0.000 1.111 158 I CA 1.251 62.553 61.300 0.003 0.000 1.382 158 I CB -0.402 37.609 38.000 0.019 0.000 1.060 158 I HN 0.314 nan 8.210 nan 0.000 0.418 159 A N 0.967 123.789 122.820 0.003 0.000 1.855 159 A HA -0.090 4.230 4.320 -0.000 0.000 0.215 159 A C 2.473 180.059 177.584 0.003 0.000 1.191 159 A CA 1.885 53.925 52.037 0.006 0.000 0.613 159 A CB -1.439 17.563 19.000 0.004 0.000 0.829 159 A HN 0.439 nan 8.150 nan 0.000 0.442 160 G N -0.704 108.095 108.800 -0.002 0.000 2.408 160 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.217 160 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.217 160 G C 1.332 176.231 174.900 -0.001 0.000 1.150 160 G CA 0.851 45.950 45.100 -0.002 0.000 0.776 160 G HN 0.634 nan 8.290 nan 0.000 0.542 161 E N -0.071 120.129 120.200 -0.000 0.000 2.273 161 E HA -0.080 4.270 4.350 -0.000 0.000 0.198 161 E C 1.675 178.277 176.600 0.005 0.000 1.002 161 E CA 0.322 56.724 56.400 0.003 0.000 0.828 161 E CB -0.177 29.526 29.700 0.005 0.000 0.747 161 E HN 0.402 nan 8.360 nan 0.000 0.491 162 L N 1.220 122.446 121.223 0.006 0.000 2.682 162 L HA 0.021 4.361 4.340 -0.000 0.000 0.240 162 L C 0.328 177.200 176.870 0.004 0.000 1.178 162 L CA -0.509 54.335 54.840 0.006 0.000 0.970 162 L CB -0.484 41.580 42.059 0.008 0.000 1.179 162 L HN -0.093 nan 8.230 nan 0.000 0.435 163 V N 0.000 119.915 119.914 0.002 0.000 2.409 163 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 163 V CA 0.000 62.301 62.300 0.001 0.000 1.235 163 V CB 0.000 31.824 31.823 0.001 0.000 1.184 163 V HN 0.000 nan 8.190 nan 0.000 0.556