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 220l_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NAVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YK 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.792 176.300 -0.847 0.000 1.140 1 M CA 0.000 54.776 55.300 -0.874 0.000 0.988 1 M CB 0.000 31.684 32.600 -1.527 0.000 1.302 2 N N 2.448 120.743 118.700 -0.675 0.000 3.039 2 N HA 0.494 5.234 4.740 -0.001 0.000 0.257 2 N C -0.085 175.280 175.510 -0.242 0.000 1.497 2 N CA -0.697 52.170 53.050 -0.305 0.000 0.861 2 N CB 0.338 38.789 38.487 -0.060 0.000 1.479 2 N HN 0.611 nan 8.380 nan 0.000 0.547 3 I N -0.308 120.218 120.570 -0.074 0.000 2.208 3 I HA -0.028 4.141 4.170 -0.001 0.000 0.245 3 I C 1.155 177.118 176.117 -0.257 0.000 1.097 3 I CA 1.473 62.668 61.300 -0.175 0.000 1.363 3 I CB -0.489 37.366 38.000 -0.242 0.000 1.051 3 I HN 0.597 nan 8.210 nan 0.000 0.413 4 F N 0.981 120.853 119.950 -0.131 0.000 2.102 4 F HA -0.165 4.361 4.527 -0.001 0.000 0.298 4 F C 2.536 178.362 175.800 0.044 0.000 1.105 4 F CA 1.917 59.877 58.000 -0.066 0.000 1.239 4 F CB -0.719 38.216 39.000 -0.108 0.000 0.991 4 F HN 0.114 nan 8.300 nan 0.000 0.474 5 E N -0.231 120.031 120.200 0.103 0.000 2.106 5 E HA -0.239 4.110 4.350 -0.001 0.000 0.192 5 E C 2.226 178.761 176.600 -0.107 0.000 0.984 5 E CA 1.129 57.519 56.400 -0.017 0.000 0.806 5 E CB -0.262 29.352 29.700 -0.143 0.000 0.750 5 E HN 0.405 nan 8.360 nan 0.000 0.458 6 M N 0.760 120.211 119.600 -0.247 0.000 2.065 6 M HA -0.212 4.268 4.480 -0.001 0.000 0.259 6 M C 2.157 178.357 176.300 -0.166 0.000 1.071 6 M CA 1.614 56.691 55.300 -0.373 0.000 1.109 6 M CB -0.075 32.252 32.600 -0.455 0.000 1.313 6 M HN 0.133 nan 8.290 nan 0.000 0.408 7 L N -0.310 120.850 121.223 -0.105 0.000 2.141 7 L HA -0.194 4.145 4.340 -0.001 0.000 0.209 7 L C 2.586 179.413 176.870 -0.071 0.000 1.094 7 L CA 1.061 55.842 54.840 -0.099 0.000 0.763 7 L CB -0.571 41.355 42.059 -0.221 0.000 0.908 7 L HN 0.358 nan 8.230 nan 0.000 0.437 8 R N 0.715 121.212 120.500 -0.005 0.000 2.120 8 R HA -0.147 4.192 4.340 -0.001 0.000 0.234 8 R C 2.003 178.275 176.300 -0.047 0.000 1.123 8 R CA 1.512 57.554 56.100 -0.097 0.000 0.975 8 R CB -0.337 29.955 30.300 -0.013 0.000 0.866 8 R HN 0.301 nan 8.270 nan 0.000 0.446 9 I N 0.142 120.718 120.570 0.009 0.000 2.233 9 I HA -0.193 3.976 4.170 -0.001 0.000 0.243 9 I C 1.363 177.528 176.117 0.081 0.000 1.093 9 I CA 1.287 62.624 61.300 0.062 0.000 1.380 9 I CB -0.225 37.866 38.000 0.151 0.000 1.067 9 I HN 0.180 nan 8.210 nan 0.000 0.413 10 D N 0.445 120.913 120.400 0.114 0.000 2.183 10 D HA -0.120 4.520 4.640 -0.001 0.000 0.203 10 D C 2.005 178.352 176.300 0.079 0.000 0.969 10 D CA 1.035 55.109 54.000 0.123 0.000 0.842 10 D CB -0.005 40.898 40.800 0.172 0.000 0.957 10 D HN 0.321 nan 8.370 nan 0.000 0.484 11 E N 0.065 120.288 120.200 0.037 0.000 2.364 11 E HA 0.213 4.563 4.350 -0.001 0.000 0.196 11 E C 1.323 177.931 176.600 0.013 0.000 0.990 11 E CA 0.384 56.821 56.400 0.062 0.000 0.886 11 E CB 0.790 30.530 29.700 0.067 0.000 0.866 11 E HN 0.184 nan 8.360 nan 0.000 0.493 12 G N 1.599 110.375 108.800 -0.041 0.000 2.796 12 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.226 12 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.226 12 G C -0.944 173.898 174.900 -0.097 0.000 1.381 12 G CA -0.129 44.928 45.100 -0.073 0.000 0.867 12 G HN 0.174 nan 8.290 nan 0.000 0.552 13 L N 0.101 121.264 121.223 -0.100 0.000 2.441 13 L HA 0.848 5.188 4.340 -0.001 0.000 0.270 13 L C -0.070 176.753 176.870 -0.079 0.000 0.973 13 L CA -0.651 54.144 54.840 -0.077 0.000 0.842 13 L CB 1.568 43.588 42.059 -0.066 0.000 1.239 13 L HN 0.765 nan 8.230 nan 0.000 0.406 14 R N 5.617 126.093 120.500 -0.040 0.000 2.532 14 R HA 0.474 4.814 4.340 -0.001 0.000 0.297 14 R C 0.086 176.434 176.300 0.081 0.000 0.984 14 R CA -0.712 55.363 56.100 -0.041 0.000 0.884 14 R CB 1.820 31.969 30.300 -0.251 0.000 1.182 14 R HN 0.684 nan 8.270 nan 0.000 0.442 15 L N 1.915 123.171 121.223 0.055 0.000 2.591 15 L HA 0.119 4.458 4.340 -0.001 0.000 0.228 15 L C 0.182 177.105 176.870 0.088 0.000 1.133 15 L CA 0.824 55.704 54.840 0.067 0.000 0.880 15 L CB -0.368 41.713 42.059 0.037 0.000 1.033 15 L HN 0.381 nan 8.230 nan 0.000 0.450 16 K N 0.355 120.829 120.400 0.124 0.000 2.328 16 K HA 0.507 4.827 4.320 -0.001 0.000 0.246 16 K C -0.439 176.289 176.600 0.213 0.000 0.955 16 K CA -1.053 55.311 56.287 0.128 0.000 0.817 16 K CB 2.399 34.958 32.500 0.099 0.000 1.208 16 K HN -0.159 nan 8.250 nan 0.000 0.432 17 I N 2.536 123.198 120.570 0.153 0.000 2.845 17 I HA -0.116 4.054 4.170 -0.001 0.000 0.296 17 I C -0.219 176.067 176.117 0.282 0.000 1.216 17 I CA 0.483 61.880 61.300 0.162 0.000 1.438 17 I CB -0.313 37.721 38.000 0.057 0.000 1.342 17 I HN 0.619 nan 8.210 nan 0.000 0.577 18 Y N 4.414 124.823 120.300 0.183 0.000 2.677 18 Y HA 0.619 5.168 4.550 -0.001 0.000 0.334 18 Y C -1.249 174.747 175.900 0.160 0.000 1.154 18 Y CA -1.553 56.640 58.100 0.155 0.000 1.070 18 Y CB 0.940 39.454 38.460 0.090 0.000 1.294 18 Y HN 0.240 nan 8.280 nan 0.000 0.475 19 K N 2.127 122.636 120.400 0.181 0.000 2.159 19 K HA 0.220 4.539 4.320 -0.001 0.000 0.266 19 K C -0.924 175.722 176.600 0.077 0.000 0.975 19 K CA -0.716 55.548 56.287 -0.038 0.000 0.865 19 K CB 1.505 33.942 32.500 -0.104 0.000 1.087 19 K HN 0.886 nan 8.250 nan 0.000 0.446 20 D N 0.451 120.823 120.400 -0.047 0.000 2.403 20 D HA -0.064 4.575 4.640 -0.001 0.000 0.278 20 D C 1.195 177.504 176.300 0.015 0.000 1.230 20 D CA -0.092 53.952 54.000 0.073 0.000 1.062 20 D CB -0.239 40.595 40.800 0.058 0.000 1.119 20 D HN 0.541 nan 8.370 nan 0.000 0.557 21 T N -3.131 111.438 114.554 0.025 0.000 2.915 21 T HA -0.109 4.241 4.350 -0.001 0.000 0.269 21 T C 1.070 175.710 174.700 -0.099 0.000 1.071 21 T CA 0.848 62.940 62.100 -0.014 0.000 1.132 21 T CB -0.277 68.603 68.868 0.020 0.000 0.878 21 T HN 0.423 nan 8.240 nan 0.000 0.479 22 E N 1.036 121.116 120.200 -0.200 0.000 2.479 22 E HA 0.257 4.606 4.350 -0.001 0.000 0.193 22 E C 1.499 177.721 176.600 -0.631 0.000 1.049 22 E CA 0.461 56.614 56.400 -0.412 0.000 0.870 22 E CB 0.145 29.518 29.700 -0.546 0.000 0.944 22 E HN 0.736 nan 8.360 nan 0.000 0.492 23 G N 1.362 109.893 108.800 -0.448 0.000 2.132 23 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.234 23 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.234 23 G C -0.347 174.290 174.900 -0.439 0.000 0.989 23 G CA -0.128 44.739 45.100 -0.390 0.000 0.676 23 G HN 0.127 nan 8.290 nan 0.000 0.522 24 Y N -0.510 119.663 120.300 -0.211 0.000 2.352 24 Y HA 0.641 5.191 4.550 -0.001 0.000 0.326 24 Y C 0.726 176.436 175.900 -0.316 0.000 1.166 24 Y CA -2.223 55.720 58.100 -0.262 0.000 1.182 24 Y CB 0.491 38.870 38.460 -0.135 0.000 1.216 24 Y HN 0.155 nan 8.280 nan 0.000 0.474 25 Y N 1.376 121.730 120.300 0.091 0.000 2.632 25 Y HA 0.248 4.797 4.550 -0.001 0.000 0.329 25 Y C 0.665 176.485 175.900 -0.134 0.000 1.174 25 Y CA 0.241 58.315 58.100 -0.044 0.000 1.469 25 Y CB 0.108 38.560 38.460 -0.013 0.000 1.242 25 Y HN 0.511 nan 8.280 nan 0.000 0.540 26 T N 4.403 118.860 114.554 -0.161 0.000 2.841 26 T HA 0.718 5.067 4.350 -0.001 0.000 0.296 26 T C -1.312 173.178 174.700 -0.351 0.000 1.166 26 T CA -0.702 61.197 62.100 -0.336 0.000 1.007 26 T CB 2.136 70.616 68.868 -0.647 0.000 1.253 26 T HN 0.494 nan 8.240 nan 0.000 0.511 27 I N -0.611 119.927 120.570 -0.053 0.000 3.093 27 I HA 0.590 4.760 4.170 -0.001 0.000 0.308 27 I C 0.578 176.876 176.117 0.302 0.000 1.303 27 I CA 0.453 61.862 61.300 0.183 0.000 0.975 27 I CB 1.582 39.668 38.000 0.144 0.000 1.286 27 I HN 0.923 nan 8.210 nan 0.000 0.459 28 G N 4.192 113.165 108.800 0.289 0.000 2.561 28 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.289 28 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.289 28 G C -0.041 174.961 174.900 0.170 0.000 1.169 28 G CA 0.394 45.605 45.100 0.186 0.000 0.980 28 G HN 0.775 nan 8.290 nan 0.000 0.550 29 I N 2.753 123.382 120.570 0.097 0.000 2.325 29 I HA 0.470 4.640 4.170 -0.001 0.000 0.285 29 I C 1.399 177.638 176.117 0.204 0.000 1.128 29 I CA 0.780 62.049 61.300 -0.050 0.000 1.261 29 I CB 0.173 37.800 38.000 -0.622 0.000 1.529 29 I HN 1.772 nan 8.210 nan 0.000 0.557 30 G N 2.819 111.807 108.800 0.312 0.000 2.198 30 G HA2 -0.345 3.615 3.960 -0.001 0.000 0.260 30 G HA3 -0.345 3.615 3.960 -0.001 0.000 0.260 30 G C 0.170 175.220 174.900 0.251 0.000 1.025 30 G CA 0.019 45.339 45.100 0.367 0.000 0.769 30 G HN 0.748 nan 8.290 nan 0.000 0.507 31 H N -0.302 118.859 119.070 0.150 0.000 2.911 31 H HA 0.518 5.074 4.556 -0.001 0.000 0.273 31 H C 0.707 176.029 175.328 -0.010 0.000 1.157 31 H CA -0.795 55.286 56.048 0.055 0.000 1.402 31 H CB 0.353 30.170 29.762 0.092 0.000 1.463 31 H HN 0.373 nan 8.280 nan 0.000 0.475 32 L N 5.784 126.749 121.223 -0.431 0.000 2.462 32 L HA 0.051 4.390 4.340 -0.001 0.000 0.272 32 L C -0.118 176.594 176.870 -0.263 0.000 1.166 32 L CA 0.450 55.125 54.840 -0.275 0.000 0.880 32 L CB 0.261 42.180 42.059 -0.233 0.000 1.142 32 L HN 0.848 nan 8.230 nan 0.000 0.473 33 L N 3.140 124.330 121.223 -0.055 0.000 2.130 33 L HA 0.233 4.572 4.340 -0.001 0.000 0.200 33 L C 0.921 177.783 176.870 -0.013 0.000 1.075 33 L CA 0.839 55.696 54.840 0.028 0.000 0.768 33 L CB -0.173 41.940 42.059 0.090 0.000 0.933 33 L HN 0.799 nan 8.230 nan 0.000 0.451 34 T N -2.029 112.519 114.554 -0.010 0.000 2.786 34 T HA 0.214 4.564 4.350 -0.001 0.000 0.316 34 T C -0.458 174.164 174.700 -0.131 0.000 1.503 34 T CA -0.652 61.415 62.100 -0.054 0.000 1.019 34 T CB 1.585 70.462 68.868 0.015 0.000 1.415 34 T HN -0.012 nan 8.240 nan 0.000 0.496 35 K N 0.857 121.102 120.400 -0.259 0.000 2.367 35 K HA 0.216 4.536 4.320 -0.001 0.000 0.194 35 K C 0.818 177.351 176.600 -0.112 0.000 1.027 35 K CA -0.097 55.897 56.287 -0.489 0.000 1.075 35 K CB 0.416 32.519 32.500 -0.662 0.000 0.845 35 K HN 0.429 nan 8.250 nan 0.000 0.529 36 S N 2.018 117.716 115.700 -0.005 0.000 2.549 36 S HA 0.093 4.563 4.470 -0.001 0.000 0.283 36 S C -1.696 173.015 174.600 0.185 0.000 1.320 36 S CA -1.415 56.830 58.200 0.075 0.000 1.058 36 S CB 0.718 63.954 63.200 0.060 0.000 0.882 36 S HN -0.037 nan 8.310 nan 0.000 0.498 37 P HA 0.022 nan 4.420 nan 0.000 0.230 37 P C 0.173 177.662 177.300 0.316 0.000 1.158 37 P CA 0.407 63.619 63.100 0.187 0.000 0.769 37 P CB -0.039 31.728 31.700 0.112 0.000 0.807 38 S N -0.015 115.831 115.700 0.243 0.000 2.475 38 S HA 0.195 4.664 4.470 -0.001 0.000 0.281 38 S C 1.037 175.636 174.600 -0.000 0.000 1.198 38 S CA -0.720 57.565 58.200 0.141 0.000 1.063 38 S CB 0.210 63.445 63.200 0.058 0.000 0.972 38 S HN -0.150 nan 8.310 nan 0.000 0.486 39 L N 6.074 127.211 121.223 -0.145 0.000 2.131 39 L HA -0.011 4.328 4.340 -0.001 0.000 0.210 39 L C 1.923 178.620 176.870 -0.288 0.000 1.092 39 L CA 1.789 56.334 54.840 -0.492 0.000 0.759 39 L CB -0.619 41.245 42.059 -0.326 0.000 0.903 39 L HN 0.709 nan 8.230 nan 0.000 0.435 40 N N 0.121 118.739 118.700 -0.138 0.000 2.142 40 N HA -0.135 4.604 4.740 -0.001 0.000 0.186 40 N C 1.847 177.309 175.510 -0.079 0.000 1.023 40 N CA 1.427 54.423 53.050 -0.091 0.000 0.852 40 N CB -0.335 38.124 38.487 -0.047 0.000 0.998 40 N HN 0.502 nan 8.380 nan 0.000 0.424 41 A N 1.379 124.162 122.820 -0.061 0.000 1.940 41 A HA -0.021 4.298 4.320 -0.001 0.000 0.219 41 A C 2.421 179.974 177.584 -0.052 0.000 1.176 41 A CA 1.882 53.898 52.037 -0.035 0.000 0.631 41 A CB -0.669 18.331 19.000 -0.001 0.000 0.814 41 A HN 0.339 nan 8.150 nan 0.000 0.446 42 A N -0.204 122.546 122.820 -0.117 0.000 1.898 42 A HA -0.136 4.183 4.320 -0.001 0.000 0.216 42 A C 2.100 179.620 177.584 -0.107 0.000 1.181 42 A CA 1.772 53.727 52.037 -0.136 0.000 0.620 42 A CB -0.396 18.381 19.000 -0.371 0.000 0.819 42 A HN 0.543 nan 8.150 nan 0.000 0.442 43 K N -0.354 119.969 120.400 -0.129 0.000 2.097 43 K HA -0.088 4.231 4.320 -0.001 0.000 0.205 43 K C 2.404 178.977 176.600 -0.044 0.000 1.050 43 K CA 1.285 57.524 56.287 -0.080 0.000 0.938 43 K CB -0.196 32.257 32.500 -0.078 0.000 0.718 43 K HN 0.444 nan 8.250 nan 0.000 0.442 44 S N 1.023 116.698 115.700 -0.041 0.000 2.368 44 S HA -0.149 4.320 4.470 -0.001 0.000 0.225 44 S C 1.805 176.398 174.600 -0.012 0.000 1.030 44 S CA 1.167 59.353 58.200 -0.023 0.000 0.999 44 S CB -0.067 63.121 63.200 -0.021 0.000 0.844 44 S HN 0.196 nan 8.310 nan 0.000 0.459 45 E N 0.744 120.939 120.200 -0.008 0.000 2.150 45 E HA -0.075 4.274 4.350 -0.001 0.000 0.193 45 E C 2.062 178.675 176.600 0.021 0.000 0.985 45 E CA 0.675 57.082 56.400 0.012 0.000 0.814 45 E CB -0.503 29.211 29.700 0.022 0.000 0.752 45 E HN 0.473 nan 8.360 nan 0.000 0.466 46 L N 1.974 123.203 121.223 0.010 0.000 2.017 46 L HA -0.162 4.178 4.340 -0.001 0.000 0.208 46 L C 1.534 178.401 176.870 -0.005 0.000 1.073 46 L CA 1.902 56.747 54.840 0.008 0.000 0.745 46 L CB -0.478 41.581 42.059 0.001 0.000 0.894 46 L HN -0.105 nan 8.230 nan 0.000 0.432 47 D N -0.259 120.136 120.400 -0.008 0.000 2.117 47 D HA -0.236 4.403 4.640 -0.001 0.000 0.197 47 D C 2.114 178.410 176.300 -0.007 0.000 0.987 47 D CA 1.552 55.546 54.000 -0.009 0.000 0.829 47 D CB -0.093 40.701 40.800 -0.010 0.000 0.961 47 D HN 0.456 nan 8.370 nan 0.000 0.460 48 K N 0.726 121.125 120.400 -0.003 0.000 2.148 48 K HA -0.039 4.280 4.320 -0.001 0.000 0.204 48 K C 1.908 178.508 176.600 0.000 0.000 1.050 48 K CA 1.240 57.527 56.287 0.000 0.000 0.942 48 K CB 0.021 32.523 32.500 0.004 0.000 0.724 48 K HN 0.015 nan 8.250 nan 0.000 0.446 49 A N 0.916 123.735 122.820 -0.002 0.000 1.968 49 A HA -0.015 4.305 4.320 -0.001 0.000 0.217 49 A C 1.920 179.483 177.584 -0.036 0.000 1.169 49 A CA 0.895 52.921 52.037 -0.018 0.000 0.638 49 A CB -0.185 18.792 19.000 -0.039 0.000 0.812 49 A HN 0.302 nan 8.150 nan 0.000 0.446 50 I N -1.573 118.979 120.570 -0.031 0.000 2.867 50 I HA 0.134 4.304 4.170 -0.001 0.000 0.265 50 I C 1.720 177.829 176.117 -0.014 0.000 1.162 50 I CA 1.397 62.682 61.300 -0.026 0.000 1.471 50 I CB -1.293 36.694 38.000 -0.021 0.000 1.123 50 I HN 0.507 nan 8.210 nan 0.000 0.440 51 G N 2.867 111.661 108.800 -0.010 0.000 2.142 51 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.225 51 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.225 51 G C 0.300 175.197 174.900 -0.005 0.000 1.015 51 G CA 0.360 45.456 45.100 -0.006 0.000 0.716 51 G HN 0.597 nan 8.290 nan 0.000 0.508 52 R N -2.169 118.327 120.500 -0.006 0.000 2.747 52 R HA 0.546 4.885 4.340 -0.001 0.000 0.272 52 R C -1.185 175.111 176.300 -0.006 0.000 1.032 52 R CA -1.078 55.019 56.100 -0.005 0.000 0.896 52 R CB 0.248 30.545 30.300 -0.004 0.000 1.253 52 R HN 0.008 nan 8.270 nan 0.000 0.461 53 N N 0.449 119.146 118.700 -0.005 0.000 2.401 53 N HA 0.097 4.837 4.740 -0.001 0.000 0.255 53 N C 0.325 175.832 175.510 -0.005 0.000 1.110 53 N CA 0.171 53.217 53.050 -0.006 0.000 0.949 53 N CB 1.451 39.935 38.487 -0.006 0.000 1.110 53 N HN 0.681 nan 8.380 nan 0.000 0.490 54 T N -0.168 114.382 114.554 -0.007 0.000 3.044 54 T HA 0.067 4.417 4.350 -0.001 0.000 0.250 54 T C 0.916 175.614 174.700 -0.003 0.000 1.081 54 T CA 0.065 62.163 62.100 -0.004 0.000 1.040 54 T CB -0.205 68.661 68.868 -0.003 0.000 0.962 54 T HN 0.601 nan 8.240 nan 0.000 0.506 55 N N 0.852 119.547 118.700 -0.008 0.000 2.828 55 N HA -0.190 4.549 4.740 -0.001 0.000 0.248 55 N C 1.025 176.531 175.510 -0.006 0.000 1.044 55 N CA 1.647 54.693 53.050 -0.007 0.000 0.851 55 N CB -1.602 36.884 38.487 -0.002 0.000 1.136 55 N HN 1.186 nan 8.380 nan 0.000 0.572 56 G N -2.518 106.277 108.800 -0.008 0.000 2.148 56 G HA2 -0.194 3.766 3.960 -0.001 0.000 0.254 56 G HA3 -0.194 3.766 3.960 -0.001 0.000 0.254 56 G C -0.122 174.789 174.900 0.018 0.000 0.981 56 G CA 0.434 45.532 45.100 -0.004 0.000 0.670 56 G HN 1.027 nan 8.290 nan 0.000 0.528 57 V N 1.518 121.442 119.914 0.018 0.000 2.709 57 V HA 0.797 4.916 4.120 -0.001 0.000 0.308 57 V C 0.445 176.553 176.094 0.022 0.000 1.062 57 V CA -0.414 61.902 62.300 0.027 0.000 0.901 57 V CB 1.956 33.792 31.823 0.021 0.000 1.003 57 V HN 0.736 nan 8.190 nan 0.000 0.425 58 I N 0.855 121.442 120.570 0.029 0.000 3.206 58 I HA 0.907 5.077 4.170 -0.001 0.000 0.313 58 I C 0.168 176.299 176.117 0.023 0.000 1.103 58 I CA -0.656 60.658 61.300 0.023 0.000 0.985 58 I CB 2.543 40.556 38.000 0.022 0.000 1.240 58 I HN 0.653 nan 8.210 nan 0.000 0.464 59 T N -1.269 113.296 114.554 0.019 0.000 2.912 59 T HA 0.339 4.689 4.350 -0.001 0.000 0.280 59 T C 0.723 175.436 174.700 0.022 0.000 0.989 59 T CA -0.519 61.592 62.100 0.017 0.000 0.995 59 T CB 1.899 70.774 68.868 0.012 0.000 1.077 59 T HN 0.877 nan 8.240 nan 0.000 0.531 60 K N 0.272 120.684 120.400 0.019 0.000 2.063 60 K HA -0.179 4.140 4.320 -0.001 0.000 0.208 60 K C 1.582 178.200 176.600 0.032 0.000 1.048 60 K CA 2.043 58.344 56.287 0.023 0.000 0.928 60 K CB -0.437 32.072 32.500 0.015 0.000 0.713 60 K HN 0.682 nan 8.250 nan 0.000 0.442 61 D N 0.233 120.647 120.400 0.024 0.000 2.117 61 D HA -0.141 4.498 4.640 -0.001 0.000 0.197 61 D C 1.635 177.955 176.300 0.033 0.000 0.987 61 D CA 1.334 55.349 54.000 0.025 0.000 0.829 61 D CB 0.098 40.906 40.800 0.014 0.000 0.961 61 D HN 0.320 nan 8.370 nan 0.000 0.460 62 E N -0.024 120.192 120.200 0.026 0.000 2.077 62 E HA -0.135 4.214 4.350 -0.001 0.000 0.193 62 E C 2.087 178.710 176.600 0.037 0.000 0.989 62 E CA 0.930 57.343 56.400 0.022 0.000 0.800 62 E CB -0.081 29.625 29.700 0.011 0.000 0.746 62 E HN 0.241 nan 8.360 nan 0.000 0.452 63 A N 1.193 124.043 122.820 0.051 0.000 1.933 63 A HA -0.238 4.081 4.320 -0.001 0.000 0.218 63 A C 1.869 179.539 177.584 0.143 0.000 1.175 63 A CA 1.483 53.566 52.037 0.077 0.000 0.628 63 A CB -0.350 18.688 19.000 0.063 0.000 0.814 63 A HN 0.162 nan 8.150 nan 0.000 0.444 64 E N -0.717 119.567 120.200 0.139 0.000 2.208 64 E HA -0.130 4.219 4.350 -0.001 0.000 0.193 64 E C 2.023 178.744 176.600 0.202 0.000 0.988 64 E CA 1.010 57.542 56.400 0.220 0.000 0.828 64 E CB -0.040 29.749 29.700 0.147 0.000 0.763 64 E HN 0.652 nan 8.360 nan 0.000 0.478 65 K N 0.914 121.385 120.400 0.118 0.000 2.057 65 K HA -0.103 4.217 4.320 -0.001 0.000 0.206 65 K C 2.045 178.712 176.600 0.112 0.000 1.050 65 K CA 0.729 57.068 56.287 0.087 0.000 0.935 65 K CB 0.043 32.568 32.500 0.041 0.000 0.715 65 K HN 0.085 nan 8.250 nan 0.000 0.439 66 L N 0.329 121.611 121.223 0.099 0.000 2.046 66 L HA -0.186 4.154 4.340 -0.001 0.000 0.208 66 L C 2.440 179.484 176.870 0.291 0.000 1.077 66 L CA 0.938 55.822 54.840 0.074 0.000 0.747 66 L CB -0.515 41.481 42.059 -0.104 0.000 0.896 66 L HN 0.209 nan 8.230 nan 0.000 0.432 67 F N 1.565 121.621 119.950 0.178 0.000 2.069 67 F HA -0.235 4.291 4.527 -0.001 0.000 0.298 67 F C 2.478 178.474 175.800 0.326 0.000 1.113 67 F CA 1.519 59.690 58.000 0.286 0.000 1.214 67 F CB -0.625 38.529 39.000 0.256 0.000 0.978 67 F HN 0.120 nan 8.300 nan 0.000 0.474 68 N N 0.495 119.326 118.700 0.218 0.000 2.104 68 N HA -0.211 4.529 4.740 -0.001 0.000 0.190 68 N C 1.872 177.465 175.510 0.138 0.000 1.024 68 N CA 1.665 54.805 53.050 0.150 0.000 0.853 68 N CB -0.544 37.989 38.487 0.077 0.000 1.008 68 N HN 0.533 nan 8.380 nan 0.000 0.424 69 Q N 0.198 120.085 119.800 0.144 0.000 2.079 69 Q HA -0.091 4.249 4.340 -0.001 0.000 0.200 69 Q C 1.086 177.168 176.000 0.137 0.000 0.974 69 Q CA 1.030 56.904 55.803 0.118 0.000 0.840 69 Q CB 0.025 28.824 28.738 0.102 0.000 0.898 69 Q HN 0.328 nan 8.270 nan 0.000 0.430 70 D N -0.129 120.402 120.400 0.218 0.000 2.178 70 D HA -0.104 4.536 4.640 -0.001 0.000 0.202 70 D C 1.923 178.363 176.300 0.234 0.000 0.974 70 D CA 0.747 54.884 54.000 0.228 0.000 0.841 70 D CB -0.015 40.994 40.800 0.349 0.000 0.953 70 D HN 0.040 nan 8.370 nan 0.000 0.478 71 V N 0.926 120.941 119.914 0.169 0.000 2.307 71 V HA -0.218 3.902 4.120 -0.001 0.000 0.245 71 V C 2.097 178.185 176.094 -0.010 0.000 1.045 71 V CA 1.693 63.981 62.300 -0.020 0.000 1.024 71 V CB -0.390 31.133 31.823 -0.500 0.000 0.651 71 V HN 0.065 nan 8.190 nan 0.000 0.449 72 D N 0.236 120.651 120.400 0.025 0.000 2.104 72 D HA -0.162 4.477 4.640 -0.001 0.000 0.194 72 D C 2.129 178.438 176.300 0.015 0.000 0.994 72 D CA 1.617 55.633 54.000 0.027 0.000 0.830 72 D CB -0.159 40.670 40.800 0.049 0.000 0.959 72 D HN 0.375 nan 8.370 nan 0.000 0.452 73 A N 0.313 123.151 122.820 0.031 0.000 1.933 73 A HA 0.038 4.357 4.320 -0.001 0.000 0.218 73 A C 2.326 179.906 177.584 -0.007 0.000 1.175 73 A CA 2.113 54.156 52.037 0.010 0.000 0.628 73 A CB -0.960 18.048 19.000 0.012 0.000 0.814 73 A HN 0.303 nan 8.150 nan 0.000 0.444 74 A N -0.380 122.451 122.820 0.018 0.000 1.877 74 A HA -0.036 4.283 4.320 -0.001 0.000 0.216 74 A C 2.236 179.794 177.584 -0.042 0.000 1.186 74 A CA 1.905 53.950 52.037 0.015 0.000 0.620 74 A CB -1.077 17.990 19.000 0.113 0.000 0.822 74 A HN 0.421 nan 8.150 nan 0.000 0.443 75 V N 0.449 120.328 119.914 -0.058 0.000 2.287 75 V HA -0.280 3.840 4.120 -0.001 0.000 0.248 75 V C 2.720 178.721 176.094 -0.155 0.000 1.053 75 V CA 2.175 64.396 62.300 -0.133 0.000 1.027 75 V CB -0.881 30.887 31.823 -0.092 0.000 0.646 75 V HN 0.472 nan 8.190 nan 0.000 0.447 76 R N 0.450 120.897 120.500 -0.088 0.000 2.096 76 R HA -0.101 4.238 4.340 -0.001 0.000 0.235 76 R C 2.458 178.709 176.300 -0.082 0.000 1.127 76 R CA 1.502 57.556 56.100 -0.076 0.000 0.968 76 R CB -1.247 29.029 30.300 -0.040 0.000 0.861 76 R HN 0.599 nan 8.270 nan 0.000 0.440 77 G N 1.108 109.864 108.800 -0.074 0.000 2.422 77 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.218 77 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.218 77 G C 1.611 176.459 174.900 -0.087 0.000 1.146 77 G CA 0.348 45.408 45.100 -0.066 0.000 0.769 77 G HN 0.204 nan 8.290 nan 0.000 0.547 78 I N 0.373 120.862 120.570 -0.135 0.000 2.179 78 I HA -0.121 4.049 4.170 -0.001 0.000 0.242 78 I C 2.614 178.631 176.117 -0.167 0.000 1.088 78 I CA 0.774 61.973 61.300 -0.169 0.000 1.357 78 I CB -0.157 37.650 38.000 -0.321 0.000 1.051 78 I HN 0.117 nan 8.210 nan 0.000 0.409 79 L N -0.006 121.093 121.223 -0.207 0.000 2.191 79 L HA -0.150 4.189 4.340 -0.001 0.000 0.212 79 L C 2.318 179.145 176.870 -0.072 0.000 1.103 79 L CA 1.150 55.905 54.840 -0.143 0.000 0.769 79 L CB -0.500 41.478 42.059 -0.135 0.000 0.908 79 L HN 0.187 nan 8.230 nan 0.000 0.438 80 R N -0.700 119.761 120.500 -0.065 0.000 2.300 80 R HA 0.072 4.412 4.340 -0.001 0.000 0.199 80 R C 0.610 176.891 176.300 -0.031 0.000 0.920 80 R CA -0.164 55.913 56.100 -0.039 0.000 1.046 80 R CB 0.027 30.306 30.300 -0.035 0.000 0.984 80 R HN 0.221 nan 8.270 nan 0.000 0.493 81 N N 0.682 119.360 118.700 -0.036 0.000 2.434 81 N HA 0.095 4.835 4.740 -0.001 0.000 0.272 81 N C 0.468 175.972 175.510 -0.009 0.000 1.040 81 N CA 0.070 53.108 53.050 -0.022 0.000 0.956 81 N CB 1.733 40.206 38.487 -0.024 0.000 1.108 81 N HN 0.021 nan 8.380 nan 0.000 0.481 82 A N 4.684 127.502 122.820 -0.003 0.000 1.972 82 A HA -0.115 4.205 4.320 -0.001 0.000 0.219 82 A C 1.859 179.449 177.584 0.011 0.000 1.169 82 A CA 1.326 53.365 52.037 0.004 0.000 0.635 82 A CB -0.052 18.950 19.000 0.003 0.000 0.810 82 A HN 0.773 nan 8.150 nan 0.000 0.446 83 K N -0.858 119.548 120.400 0.011 0.000 2.262 83 K HA 0.226 4.545 4.320 -0.001 0.000 0.200 83 K C 1.579 178.194 176.600 0.026 0.000 1.049 83 K CA 0.537 56.834 56.287 0.017 0.000 0.979 83 K CB -0.050 32.460 32.500 0.017 0.000 0.773 83 K HN 0.452 nan 8.250 nan 0.000 0.474 84 L N 0.670 121.906 121.223 0.022 0.000 2.221 84 L HA 0.008 4.348 4.340 -0.001 0.000 0.202 84 L C 2.487 179.397 176.870 0.066 0.000 1.074 84 L CA 0.576 55.438 54.840 0.037 0.000 0.795 84 L CB -0.287 41.777 42.059 0.009 0.000 0.960 84 L HN 0.065 nan 8.230 nan 0.000 0.458 85 K N 0.892 121.315 120.400 0.038 0.000 2.074 85 K HA -0.186 4.133 4.320 -0.001 0.000 0.209 85 K C -0.642 176.029 176.600 0.118 0.000 1.048 85 K CA 1.725 58.048 56.287 0.061 0.000 0.926 85 K CB -0.715 31.798 32.500 0.022 0.000 0.713 85 K HN 0.183 nan 8.250 nan 0.000 0.444 86 P HA -0.086 nan 4.420 nan 0.000 0.219 86 P C 1.456 178.813 177.300 0.096 0.000 1.150 86 P CA 0.858 64.005 63.100 0.078 0.000 0.814 86 P CB 0.031 31.760 31.700 0.048 0.000 0.787 87 V N -1.008 118.971 119.914 0.109 0.000 2.307 87 V HA -0.247 3.872 4.120 -0.001 0.000 0.245 87 V C 2.477 178.668 176.094 0.162 0.000 1.045 87 V CA 1.632 64.002 62.300 0.117 0.000 1.024 87 V CB -1.524 30.360 31.823 0.103 0.000 0.651 87 V HN -0.012 nan 8.190 nan 0.000 0.449 88 Y N 1.555 121.890 120.300 0.059 0.000 2.128 88 Y HA -0.264 4.285 4.550 -0.002 0.000 0.284 88 Y C 2.371 178.304 175.900 0.055 0.000 1.154 88 Y CA 2.116 60.252 58.100 0.061 0.000 1.149 88 Y CB -0.301 38.185 38.460 0.042 0.000 0.976 88 Y HN 0.297 nan 8.280 nan 0.000 0.505 89 D N -0.783 119.746 120.400 0.214 0.000 2.263 89 D HA -0.153 4.486 4.640 -0.001 0.000 0.208 89 D C 2.326 178.648 176.300 0.036 0.000 0.971 89 D CA 1.482 55.547 54.000 0.108 0.000 0.867 89 D CB -0.378 40.494 40.800 0.120 0.000 0.929 89 D HN 0.498 nan 8.370 nan 0.000 0.492 90 S N -0.683 115.047 115.700 0.050 0.000 2.496 90 S HA 0.027 4.496 4.470 -0.001 0.000 0.224 90 S C 0.997 175.633 174.600 0.059 0.000 0.996 90 S CA -0.129 58.102 58.200 0.051 0.000 0.927 90 S CB -0.082 63.156 63.200 0.063 0.000 0.774 90 S HN 0.082 nan 8.310 nan 0.000 0.524 91 L N 2.867 124.099 121.223 0.015 0.000 2.399 91 L HA 0.400 4.739 4.340 -0.001 0.000 0.265 91 L C 0.529 177.353 176.870 -0.077 0.000 1.089 91 L CA -0.984 53.863 54.840 0.012 0.000 0.802 91 L CB 0.532 42.578 42.059 -0.022 0.000 1.180 91 L HN 0.357 nan 8.230 nan 0.000 0.454 92 D N 0.920 121.276 120.400 -0.073 0.000 2.398 92 D HA 0.117 4.756 4.640 -0.001 0.000 0.247 92 D C 0.763 176.955 176.300 -0.179 0.000 1.227 92 D CA -0.183 53.751 54.000 -0.111 0.000 0.980 92 D CB 1.330 42.063 40.800 -0.113 0.000 1.106 92 D HN 0.563 nan 8.370 nan 0.000 0.493 93 A N 0.521 123.251 122.820 -0.150 0.000 1.908 93 A HA -0.127 4.193 4.320 -0.001 0.000 0.218 93 A C 2.389 179.851 177.584 -0.202 0.000 1.181 93 A CA 1.595 53.547 52.037 -0.142 0.000 0.627 93 A CB -0.971 17.996 19.000 -0.055 0.000 0.818 93 A HN 0.435 nan 8.150 nan 0.000 0.445 94 V N 0.002 119.727 119.914 -0.315 0.000 2.295 94 V HA -0.272 3.848 4.120 -0.001 0.000 0.246 94 V C 2.625 178.365 176.094 -0.590 0.000 1.049 94 V CA 2.284 64.220 62.300 -0.607 0.000 1.024 94 V CB -0.818 30.504 31.823 -0.834 0.000 0.648 94 V HN 0.532 nan 8.190 nan 0.000 0.447 95 R N -0.433 119.786 120.500 -0.469 0.000 2.115 95 R HA -0.075 4.264 4.340 -0.001 0.000 0.230 95 R C 2.514 178.633 176.300 -0.301 0.000 1.111 95 R CA 1.026 56.862 56.100 -0.441 0.000 0.976 95 R CB -0.315 29.827 30.300 -0.263 0.000 0.870 95 R HN 0.477 nan 8.270 nan 0.000 0.445 96 R N 0.441 120.781 120.500 -0.266 0.000 2.091 96 R HA -0.104 4.235 4.340 -0.001 0.000 0.238 96 R C 2.323 178.576 176.300 -0.079 0.000 1.136 96 R CA 1.491 57.443 56.100 -0.247 0.000 0.959 96 R CB -0.347 29.670 30.300 -0.471 0.000 0.856 96 R HN 0.198 nan 8.270 nan 0.000 0.437 97 A N 1.027 123.766 122.820 -0.135 0.000 1.933 97 A HA -0.115 4.204 4.320 -0.001 0.000 0.218 97 A C 2.326 179.834 177.584 -0.127 0.000 1.175 97 A CA 1.668 53.669 52.037 -0.061 0.000 0.628 97 A CB -0.564 18.471 19.000 0.058 0.000 0.814 97 A HN 0.412 nan 8.150 nan 0.000 0.444 98 A N -0.771 121.848 122.820 -0.335 0.000 1.969 98 A HA 0.014 4.333 4.320 -0.001 0.000 0.218 98 A C 2.079 179.553 177.584 -0.183 0.000 1.169 98 A CA 1.603 53.365 52.037 -0.459 0.000 0.635 98 A CB -0.483 17.808 19.000 -1.181 0.000 0.810 98 A HN 0.585 nan 8.150 nan 0.000 0.445 99 L N -0.237 120.994 121.223 0.013 0.000 2.141 99 L HA -0.019 4.320 4.340 -0.001 0.000 0.209 99 L C 2.139 179.099 176.870 0.151 0.000 1.094 99 L CA 1.435 56.437 54.840 0.269 0.000 0.763 99 L CB -0.349 41.920 42.059 0.350 0.000 0.908 99 L HN 0.420 nan 8.230 nan 0.000 0.437 100 I N -0.466 120.175 120.570 0.119 0.000 2.226 100 I HA -0.291 3.878 4.170 -0.001 0.000 0.245 100 I C 2.382 178.549 176.117 0.083 0.000 1.100 100 I CA 1.247 62.600 61.300 0.087 0.000 1.374 100 I CB -0.595 37.437 38.000 0.053 0.000 1.057 100 I HN 0.411 nan 8.210 nan 0.000 0.413 101 N N 1.580 120.306 118.700 0.044 0.000 2.036 101 N HA -0.232 4.508 4.740 -0.001 0.000 0.195 101 N C 1.910 177.507 175.510 0.146 0.000 1.037 101 N CA 2.162 55.252 53.050 0.068 0.000 0.855 101 N CB -0.078 38.446 38.487 0.060 0.000 1.033 101 N HN 0.370 nan 8.380 nan 0.000 0.423 102 A N 0.684 123.561 122.820 0.095 0.000 1.908 102 A HA -0.086 4.234 4.320 -0.001 0.000 0.218 102 A C 2.647 180.213 177.584 -0.029 0.000 1.181 102 A CA 1.697 53.718 52.037 -0.026 0.000 0.627 102 A CB -0.891 17.993 19.000 -0.193 0.000 0.818 102 A HN 0.201 nan 8.150 nan 0.000 0.445 103 V N -1.381 118.547 119.914 0.022 0.000 2.343 103 V HA -0.233 3.886 4.120 -0.001 0.000 0.247 103 V C 2.259 178.402 176.094 0.083 0.000 1.051 103 V CA 2.058 64.368 62.300 0.018 0.000 1.036 103 V CB -0.900 30.933 31.823 0.017 0.000 0.654 103 V HN 0.633 nan 8.190 nan 0.000 0.451 104 F N 0.600 120.545 119.950 -0.008 0.000 2.126 104 F HA -0.244 4.282 4.527 -0.001 0.000 0.299 104 F C 2.559 178.381 175.800 0.036 0.000 1.096 104 F CA 2.392 60.405 58.000 0.023 0.000 1.255 104 F CB -0.144 38.888 39.000 0.054 0.000 0.997 104 F HN 0.142 nan 8.300 nan 0.000 0.479 105 Q N 0.139 120.128 119.800 0.314 0.000 2.062 105 Q HA -0.156 4.183 4.340 -0.001 0.000 0.196 105 Q C 1.904 177.955 176.000 0.086 0.000 0.967 105 Q CA 1.871 57.813 55.803 0.232 0.000 0.832 105 Q CB -0.074 28.835 28.738 0.285 0.000 0.899 105 Q HN 0.618 nan 8.270 nan 0.000 0.442 106 M N -2.213 117.394 119.600 0.013 0.000 2.313 106 M HA 0.425 4.904 4.480 -0.001 0.000 0.273 106 M C 0.386 176.667 176.300 -0.031 0.000 1.049 106 M CA 0.384 55.675 55.300 -0.016 0.000 1.004 106 M CB 1.311 33.872 32.600 -0.066 0.000 1.461 106 M HN 0.100 nan 8.290 nan 0.000 0.514 107 G N 2.559 111.331 108.800 -0.046 0.000 2.722 107 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.686 107 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.686 107 G C 0.070 174.944 174.900 -0.044 0.000 1.282 107 G CA 0.116 45.185 45.100 -0.051 0.000 0.817 107 G HN 0.722 nan 8.290 nan 0.000 0.605 108 E N 0.035 120.211 120.200 -0.040 0.000 2.070 108 E HA -0.211 4.138 4.350 -0.001 0.000 0.197 108 E C 2.260 178.849 176.600 -0.019 0.000 1.004 108 E CA 2.371 58.751 56.400 -0.033 0.000 0.805 108 E CB -0.409 29.270 29.700 -0.035 0.000 0.744 108 E HN 0.611 nan 8.360 nan 0.000 0.451 109 T N 0.141 114.688 114.554 -0.012 0.000 2.720 109 T HA -0.105 4.245 4.350 -0.001 0.000 0.268 109 T C 1.718 176.435 174.700 0.029 0.000 1.037 109 T CA 1.340 63.444 62.100 0.005 0.000 1.144 109 T CB -0.691 68.178 68.868 0.002 0.000 0.864 109 T HN 0.493 nan 8.240 nan 0.000 0.444 110 G N 1.073 109.889 108.800 0.026 0.000 2.433 110 G HA2 -0.180 3.779 3.960 -0.001 0.000 0.216 110 G HA3 -0.180 3.779 3.960 -0.001 0.000 0.216 110 G C 1.706 176.666 174.900 0.100 0.000 1.186 110 G CA 0.954 46.097 45.100 0.071 0.000 0.779 110 G HN 0.438 nan 8.290 nan 0.000 0.543 111 V N 1.669 121.561 119.914 -0.037 0.000 2.407 111 V HA -0.118 4.001 4.120 -0.001 0.000 0.248 111 V C 3.304 179.411 176.094 0.021 0.000 1.055 111 V CA 1.890 64.108 62.300 -0.136 0.000 1.049 111 V CB -0.860 30.851 31.823 -0.187 0.000 0.662 111 V HN 0.471 nan 8.190 nan 0.000 0.455 112 A N 0.557 123.400 122.820 0.037 0.000 2.125 112 A HA -0.050 4.269 4.320 -0.001 0.000 0.219 112 A C 2.280 179.922 177.584 0.098 0.000 1.156 112 A CA 1.579 53.647 52.037 0.053 0.000 0.671 112 A CB -0.873 18.143 19.000 0.027 0.000 0.794 112 A HN 0.557 nan 8.150 nan 0.000 0.459 113 G N -1.736 107.156 108.800 0.153 0.000 2.650 113 G HA2 0.073 4.032 3.960 -0.001 0.000 0.214 113 G HA3 0.073 4.032 3.960 -0.001 0.000 0.214 113 G C 0.364 175.340 174.900 0.128 0.000 1.136 113 G CA -0.001 45.172 45.100 0.121 0.000 0.789 113 G HN 0.371 nan 8.290 nan 0.000 0.536 114 F N 2.512 122.437 119.950 -0.041 0.000 2.705 114 F HA 0.224 4.750 4.527 -0.002 0.000 0.355 114 F C 1.985 177.762 175.800 -0.038 0.000 1.172 114 F CA -0.443 57.533 58.000 -0.040 0.000 1.332 114 F CB -0.610 38.349 39.000 -0.068 0.000 1.621 114 F HN -0.076 nan 8.300 nan 0.000 0.605 115 T N -0.484 114.117 114.554 0.077 0.000 2.597 115 T HA -0.271 4.078 4.350 -0.001 0.000 0.267 115 T C 2.027 176.746 174.700 0.031 0.000 1.053 115 T CA 1.901 64.026 62.100 0.041 0.000 1.165 115 T CB -0.105 68.768 68.868 0.008 0.000 0.863 115 T HN 0.354 nan 8.240 nan 0.000 0.427 116 N N 1.148 119.857 118.700 0.015 0.000 2.104 116 N HA -0.050 4.690 4.740 -0.001 0.000 0.190 116 N C 2.182 177.704 175.510 0.020 0.000 1.024 116 N CA 1.175 54.229 53.050 0.007 0.000 0.853 116 N CB -0.635 37.847 38.487 -0.009 0.000 1.008 116 N HN 0.294 nan 8.380 nan 0.000 0.424 117 S N 1.202 116.939 115.700 0.063 0.000 2.383 117 S HA 0.053 4.522 4.470 -0.001 0.000 0.227 117 S C 2.147 176.744 174.600 -0.005 0.000 1.026 117 S CA 0.475 58.707 58.200 0.053 0.000 0.981 117 S CB -0.199 63.087 63.200 0.144 0.000 0.818 117 S HN 0.239 nan 8.310 nan 0.000 0.472 118 L N 1.112 122.347 121.223 0.019 0.000 2.046 118 L HA -0.119 4.220 4.340 -0.001 0.000 0.208 118 L C 2.766 179.628 176.870 -0.014 0.000 1.077 118 L CA 1.353 56.190 54.840 -0.006 0.000 0.747 118 L CB -0.456 41.615 42.059 0.020 0.000 0.896 118 L HN 0.271 nan 8.230 nan 0.000 0.432 119 R N 0.341 120.834 120.500 -0.012 0.000 2.081 119 R HA -0.172 4.167 4.340 -0.001 0.000 0.235 119 R C 2.290 178.558 176.300 -0.053 0.000 1.131 119 R CA 1.552 57.637 56.100 -0.026 0.000 0.960 119 R CB -0.159 30.128 30.300 -0.021 0.000 0.856 119 R HN 0.285 nan 8.270 nan 0.000 0.436 120 M N 0.448 120.015 119.600 -0.055 0.000 2.175 120 M HA -0.141 4.338 4.480 -0.001 0.000 0.264 120 M C 2.213 178.436 176.300 -0.129 0.000 1.063 120 M CA 1.462 56.708 55.300 -0.090 0.000 1.119 120 M CB -0.122 32.441 32.600 -0.062 0.000 1.377 120 M HN 0.171 nan 8.290 nan 0.000 0.415 121 L N -0.472 120.709 121.223 -0.069 0.000 2.056 121 L HA -0.224 4.115 4.340 -0.001 0.000 0.207 121 L C 2.633 179.477 176.870 -0.043 0.000 1.078 121 L CA 1.351 56.195 54.840 0.006 0.000 0.749 121 L CB -0.635 41.435 42.059 0.019 0.000 0.901 121 L HN 0.390 nan 8.230 nan 0.000 0.433 122 Q N -0.113 119.663 119.800 -0.039 0.000 2.124 122 Q HA -0.240 4.100 4.340 -0.001 0.000 0.202 122 Q C 1.981 177.917 176.000 -0.107 0.000 0.977 122 Q CA 1.414 57.197 55.803 -0.033 0.000 0.850 122 Q CB 0.115 28.843 28.738 -0.016 0.000 0.901 122 Q HN 0.540 nan 8.270 nan 0.000 0.429 123 Q N -0.259 119.441 119.800 -0.165 0.000 2.444 123 Q HA 0.005 4.344 4.340 -0.001 0.000 0.206 123 Q C -0.446 175.333 176.000 -0.369 0.000 0.948 123 Q CA 0.228 55.908 55.803 -0.204 0.000 0.946 123 Q CB 0.440 29.080 28.738 -0.164 0.000 1.027 123 Q HN 0.200 nan 8.270 nan 0.000 0.513 124 K N 0.060 120.080 120.400 -0.632 0.000 3.192 124 K HA -0.192 4.127 4.320 -0.001 0.000 0.278 124 K C -0.670 175.132 176.600 -1.330 0.000 1.164 124 K CA 0.514 55.978 56.287 -1.372 0.000 0.816 124 K CB -1.403 30.576 32.500 -0.868 0.000 1.256 124 K HN 0.226 nan 8.250 nan 0.000 0.497 125 R N 0.454 120.480 120.500 -0.790 0.000 3.570 125 R HA 0.109 4.449 4.340 -0.001 0.000 0.233 125 R C 0.767 176.918 176.300 -0.248 0.000 1.492 125 R CA -0.370 55.468 56.100 -0.438 0.000 1.504 125 R CB -0.236 29.926 30.300 -0.229 0.000 1.314 125 R HN 0.271 nan 8.270 nan 0.000 0.687 126 W N 0.831 122.137 121.300 0.011 0.000 2.301 126 W HA -0.253 4.407 4.660 0.000 0.000 0.325 126 W C 1.182 177.717 176.519 0.026 0.000 1.250 126 W CA 0.815 58.175 57.345 0.026 0.000 1.261 126 W CB -0.161 29.323 29.460 0.040 0.000 1.157 126 W HN 0.379 nan 8.180 nan 0.000 0.473 127 D N -0.073 120.461 120.400 0.224 0.000 2.144 127 D HA -0.147 4.492 4.640 -0.001 0.000 0.200 127 D C 1.849 178.200 176.300 0.084 0.000 0.978 127 D CA 1.632 55.712 54.000 0.135 0.000 0.833 127 D CB -0.445 40.412 40.800 0.096 0.000 0.961 127 D HN 0.312 nan 8.370 nan 0.000 0.470 128 E N 0.586 120.816 120.200 0.050 0.000 2.072 128 E HA -0.081 4.268 4.350 -0.001 0.000 0.191 128 E C 2.132 178.752 176.600 0.033 0.000 0.985 128 E CA 0.940 57.352 56.400 0.021 0.000 0.801 128 E CB -0.120 29.572 29.700 -0.013 0.000 0.750 128 E HN 0.219 nan 8.360 nan 0.000 0.452 129 A N 1.770 124.619 122.820 0.049 0.000 1.902 129 A HA -0.134 4.186 4.320 -0.001 0.000 0.217 129 A C 2.441 180.072 177.584 0.080 0.000 1.181 129 A CA 1.712 53.780 52.037 0.051 0.000 0.623 129 A CB -0.702 18.337 19.000 0.065 0.000 0.818 129 A HN 0.291 nan 8.150 nan 0.000 0.443 130 A N -0.738 122.151 122.820 0.115 0.000 1.933 130 A HA 0.010 4.329 4.320 -0.001 0.000 0.218 130 A C 2.218 179.838 177.584 0.059 0.000 1.175 130 A CA 1.781 53.890 52.037 0.120 0.000 0.628 130 A CB -0.776 18.306 19.000 0.138 0.000 0.814 130 A HN 0.378 nan 8.150 nan 0.000 0.444 131 V N 0.833 120.768 119.914 0.035 0.000 2.379 131 V HA -0.216 3.903 4.120 -0.001 0.000 0.245 131 V C 2.467 178.555 176.094 -0.010 0.000 1.044 131 V CA 1.979 64.274 62.300 -0.009 0.000 1.036 131 V CB -0.826 30.994 31.823 -0.006 0.000 0.664 131 V HN 0.744 nan 8.190 nan 0.000 0.453 132 N N 0.340 119.054 118.700 0.024 0.000 2.142 132 N HA -0.123 4.616 4.740 -0.001 0.000 0.186 132 N C 1.887 177.455 175.510 0.097 0.000 1.023 132 N CA 1.327 54.399 53.050 0.037 0.000 0.852 132 N CB -0.060 38.451 38.487 0.040 0.000 0.998 132 N HN 0.415 nan 8.380 nan 0.000 0.424 133 L N 0.826 122.145 121.223 0.160 0.000 2.187 133 L HA -0.115 4.224 4.340 -0.001 0.000 0.213 133 L C 2.424 179.466 176.870 0.287 0.000 1.100 133 L CA 1.021 56.066 54.840 0.343 0.000 0.765 133 L CB -0.358 41.941 42.059 0.400 0.000 0.904 133 L HN 0.186 nan 8.230 nan 0.000 0.437 134 A N -0.575 122.240 122.820 -0.009 0.000 2.168 134 A HA -0.077 4.243 4.320 -0.001 0.000 0.215 134 A C 1.276 178.704 177.584 -0.260 0.000 1.152 134 A CA 0.643 52.428 52.037 -0.419 0.000 0.716 134 A CB -0.203 18.305 19.000 -0.821 0.000 0.794 134 A HN 0.251 nan 8.150 nan 0.000 0.465 135 K N 1.794 122.166 120.400 -0.048 0.000 2.518 135 K HA 0.249 4.569 4.320 -0.001 0.000 0.244 135 K C -0.618 176.020 176.600 0.064 0.000 1.232 135 K CA 0.219 56.502 56.287 -0.007 0.000 1.189 135 K CB -0.139 32.349 32.500 -0.019 0.000 1.737 135 K HN 0.506 nan 8.250 nan 0.000 0.333 136 S N -1.128 114.666 115.700 0.158 0.000 2.565 136 S HA 0.270 4.740 4.470 -0.001 0.000 0.269 136 S C 0.550 175.314 174.600 0.272 0.000 1.153 136 S CA -1.129 57.200 58.200 0.214 0.000 0.835 136 S CB 2.046 65.517 63.200 0.452 0.000 1.122 136 S HN 0.480 nan 8.310 nan 0.000 0.462 137 R N -0.170 120.469 120.500 0.233 0.000 2.096 137 R HA -0.117 4.222 4.340 -0.001 0.000 0.235 137 R C 1.877 178.368 176.300 0.318 0.000 1.127 137 R CA 2.015 58.248 56.100 0.222 0.000 0.968 137 R CB -0.518 29.888 30.300 0.176 0.000 0.861 137 R HN 0.791 nan 8.270 nan 0.000 0.440 138 W N 0.825 122.261 121.300 0.226 0.000 2.302 138 W HA -0.331 4.329 4.660 0.000 0.000 0.320 138 W C 1.864 178.508 176.519 0.209 0.000 1.241 138 W CA 2.028 59.512 57.345 0.232 0.000 1.264 138 W CB -1.084 28.575 29.460 0.331 0.000 1.154 138 W HN 0.224 nan 8.180 nan 0.000 0.483 139 Y N 1.435 121.744 120.300 0.015 0.000 2.242 139 Y HA -0.207 4.343 4.550 -0.001 0.000 0.291 139 Y C 2.195 178.011 175.900 -0.140 0.000 1.137 139 Y CA 2.692 60.621 58.100 -0.284 0.000 1.181 139 Y CB -0.912 37.470 38.460 -0.130 0.000 0.989 139 Y HN 0.037 nan 8.280 nan 0.000 0.527 140 N N -0.667 118.106 118.700 0.122 0.000 2.244 140 N HA -0.164 4.576 4.740 -0.001 0.000 0.183 140 N C 1.652 177.128 175.510 -0.056 0.000 1.016 140 N CA 1.249 54.318 53.050 0.032 0.000 0.866 140 N CB -0.038 38.516 38.487 0.111 0.000 0.980 140 N HN 0.341 nan 8.380 nan 0.000 0.430 141 Q N -0.470 119.318 119.800 -0.019 0.000 2.123 141 Q HA 0.044 4.383 4.340 -0.001 0.000 0.196 141 Q C 0.515 176.471 176.000 -0.074 0.000 0.958 141 Q CA 1.099 56.891 55.803 -0.018 0.000 0.841 141 Q CB -0.081 28.686 28.738 0.049 0.000 0.915 141 Q HN 0.424 nan 8.270 nan 0.000 0.455 142 T N -1.845 112.625 114.554 -0.140 0.000 3.410 142 T HA 0.308 4.657 4.350 -0.001 0.000 0.328 142 T C -2.342 172.136 174.700 -0.369 0.000 1.567 142 T CA -1.631 60.362 62.100 -0.179 0.000 1.626 142 T CB 1.378 70.210 68.868 -0.061 0.000 0.939 142 T HN -0.114 nan 8.240 nan 0.000 0.656 143 P HA -0.075 nan 4.420 nan 0.000 0.217 143 P C 1.263 178.280 177.300 -0.472 0.000 1.150 143 P CA 1.033 63.714 63.100 -0.698 0.000 0.832 143 P CB 0.218 31.549 31.700 -0.615 0.000 0.787 144 N N -0.210 118.321 118.700 -0.281 0.000 2.171 144 N HA -0.119 4.621 4.740 -0.001 0.000 0.184 144 N C 2.012 177.421 175.510 -0.170 0.000 1.021 144 N CA 0.885 53.819 53.050 -0.195 0.000 0.854 144 N CB -0.611 37.796 38.487 -0.133 0.000 0.994 144 N HN 0.201 nan 8.380 nan 0.000 0.426 145 R N 1.034 121.447 120.500 -0.145 0.000 2.066 145 R HA 0.019 4.358 4.340 -0.001 0.000 0.232 145 R C 2.096 178.342 176.300 -0.091 0.000 1.131 145 R CA 1.402 57.467 56.100 -0.057 0.000 0.955 145 R CB -0.295 30.026 30.300 0.034 0.000 0.851 145 R HN 0.110 nan 8.270 nan 0.000 0.432 146 A N 1.360 123.969 122.820 -0.351 0.000 1.892 146 A HA -0.255 4.064 4.320 -0.001 0.000 0.218 146 A C 2.139 179.581 177.584 -0.237 0.000 1.188 146 A CA 1.974 53.595 52.037 -0.693 0.000 0.631 146 A CB -0.593 17.594 19.000 -1.355 0.000 0.822 146 A HN 0.438 nan 8.150 nan 0.000 0.447 147 K N -0.580 119.723 120.400 -0.161 0.000 2.063 147 K HA -0.157 4.162 4.320 -0.001 0.000 0.208 147 K C 2.327 178.925 176.600 -0.004 0.000 1.048 147 K CA 1.598 57.883 56.287 -0.004 0.000 0.928 147 K CB -0.157 32.319 32.500 -0.040 0.000 0.713 147 K HN 0.470 nan 8.250 nan 0.000 0.442 148 R N -0.279 120.181 120.500 -0.065 0.000 2.081 148 R HA -0.106 4.234 4.340 -0.001 0.000 0.235 148 R C 2.230 178.576 176.300 0.077 0.000 1.131 148 R CA 1.527 57.554 56.100 -0.120 0.000 0.960 148 R CB -0.349 29.734 30.300 -0.361 0.000 0.856 148 R HN 0.075 nan 8.270 nan 0.000 0.436 149 V N 1.293 121.326 119.914 0.199 0.000 2.358 149 V HA -0.202 3.917 4.120 -0.001 0.000 0.246 149 V C 2.244 178.525 176.094 0.313 0.000 1.047 149 V CA 1.549 64.025 62.300 0.293 0.000 1.035 149 V CB -0.319 31.793 31.823 0.482 0.000 0.658 149 V HN 0.270 nan 8.190 nan 0.000 0.452 150 I N -0.043 120.746 120.570 0.364 0.000 2.286 150 I HA -0.226 3.943 4.170 -0.001 0.000 0.248 150 I C 2.491 178.755 176.117 0.246 0.000 1.115 150 I CA 1.732 63.267 61.300 0.392 0.000 1.392 150 I CB -0.540 37.634 38.000 0.289 0.000 1.065 150 I HN 0.305 nan 8.210 nan 0.000 0.418 151 T N -0.089 114.546 114.554 0.135 0.000 2.867 151 T HA -0.143 4.206 4.350 -0.001 0.000 0.268 151 T C 1.885 176.594 174.700 0.016 0.000 1.057 151 T CA 1.831 63.971 62.100 0.067 0.000 1.136 151 T CB -0.263 68.620 68.868 0.026 0.000 0.874 151 T HN 0.369 nan 8.240 nan 0.000 0.466 152 T N 1.597 116.149 114.554 -0.004 0.000 2.746 152 T HA -0.030 4.320 4.350 -0.001 0.000 0.267 152 T C 1.523 176.066 174.700 -0.262 0.000 1.039 152 T CA 1.039 63.039 62.100 -0.165 0.000 1.142 152 T CB -0.450 68.302 68.868 -0.193 0.000 0.866 152 T HN 0.296 nan 8.240 nan 0.000 0.444 153 F N 1.107 120.996 119.950 -0.102 0.000 2.234 153 F HA 0.129 4.656 4.527 -0.000 0.000 0.299 153 F C 2.564 178.209 175.800 -0.258 0.000 1.087 153 F CA 0.575 58.470 58.000 -0.176 0.000 1.340 153 F CB -0.311 38.696 39.000 0.013 0.000 1.031 153 F HN -0.036 nan 8.300 nan 0.000 0.500 154 R N -0.077 120.479 120.500 0.093 0.000 2.066 154 R HA -0.139 4.200 4.340 -0.001 0.000 0.232 154 R C 2.200 178.428 176.300 -0.120 0.000 1.131 154 R CA 2.056 58.194 56.100 0.063 0.000 0.955 154 R CB -0.398 29.967 30.300 0.107 0.000 0.851 154 R HN 0.398 nan 8.270 nan 0.000 0.432 155 T N -4.468 109.990 114.554 -0.160 0.000 3.040 155 T HA 0.174 4.524 4.350 -0.001 0.000 0.252 155 T C 1.315 175.834 174.700 -0.301 0.000 1.064 155 T CA 0.600 62.591 62.100 -0.182 0.000 1.110 155 T CB 0.617 69.423 68.868 -0.103 0.000 0.921 155 T HN 0.388 nan 8.240 nan 0.000 0.480 156 G N 1.665 110.219 108.800 -0.410 0.000 2.143 156 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.248 156 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.248 156 G C 0.257 174.917 174.900 -0.399 0.000 0.991 156 G CA 0.857 45.682 45.100 -0.457 0.000 0.689 156 G HN 1.248 nan 8.290 nan 0.000 0.522 157 T N -4.806 109.541 114.554 -0.345 0.000 2.742 157 T HA 0.601 4.951 4.350 -0.001 0.000 0.282 157 T C 0.249 174.770 174.700 -0.300 0.000 1.025 157 T CA -0.431 61.486 62.100 -0.305 0.000 1.020 157 T CB 1.238 70.044 68.868 -0.104 0.000 1.317 157 T HN 0.325 nan 8.240 nan 0.000 0.538 158 W N 0.409 121.707 121.300 -0.003 0.000 3.223 158 W HA 0.271 4.931 4.660 -0.000 0.000 0.389 158 W C 0.799 177.379 176.519 0.101 0.000 1.118 158 W CA -0.618 56.765 57.345 0.064 0.000 1.902 158 W CB 0.223 29.701 29.460 0.030 0.000 1.094 158 W HN 0.702 nan 8.180 nan 0.000 0.666 159 D N 0.756 121.283 120.400 0.213 0.000 2.228 159 D HA -0.199 4.441 4.640 -0.001 0.000 0.203 159 D C 2.137 178.500 176.300 0.105 0.000 0.988 159 D CA 1.453 55.535 54.000 0.137 0.000 0.864 159 D CB -0.374 40.465 40.800 0.064 0.000 0.928 159 D HN 0.252 nan 8.370 nan 0.000 0.469 160 A N -0.463 122.412 122.820 0.091 0.000 2.119 160 A HA -0.099 4.220 4.320 -0.001 0.000 0.217 160 A C 1.292 178.730 177.584 -0.244 0.000 1.153 160 A CA 0.601 52.578 52.037 -0.101 0.000 0.692 160 A CB -0.421 18.456 19.000 -0.204 0.000 0.799 160 A HN 0.239 nan 8.150 nan 0.000 0.458 161 Y N -0.137 120.229 120.300 0.109 0.000 2.467 161 Y HA 0.232 4.781 4.550 -0.001 0.000 0.250 161 Y C 0.891 176.813 175.900 0.037 0.000 1.155 161 Y CA -0.019 58.127 58.100 0.077 0.000 1.249 161 Y CB 0.350 38.872 38.460 0.103 0.000 1.146 161 Y HN 0.144 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.497 120.400 0.162 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.343 56.287 0.093 0.000 0.838 162 K CB 0.000 32.555 32.500 0.092 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543