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 3pcj_1_E DATA FIRST_RESID 1 DATA SEQUENCE PIELLPETPS QTAGPYVHIG LALEAAGNPT RDQEIWNRLA KPDAPGEHIL DATA SEQUENCE LLGQVYDGNG HLVRDSFLEV WQADANGEYQ DAYNLENAFN SFGRTATTFD DATA SEQUENCE AGEWTLHTVK PGVVNNAAGV PMAPHINISL FARGINIHLH TRLYFDDEAQ DATA SEQUENCE ANAKCPVLNL IEQPQRRETL IAKRCEVDGK TAYRFDIRIQ GEGETVFFDF 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.301 177.300 0.002 0.000 1.155 1 P CA 0.000 63.102 63.100 0.003 0.000 0.800 1 P CB 0.000 31.702 31.700 0.003 0.000 0.726 2 I N 1.311 121.883 120.570 0.003 0.000 2.496 2 I HA 0.221 4.390 4.170 -0.001 0.000 0.285 2 I C 0.440 176.559 176.117 0.003 0.000 1.080 2 I CA 0.058 61.360 61.300 0.003 0.000 1.404 2 I CB 0.256 38.258 38.000 0.003 0.000 1.403 2 I HN 0.271 nan 8.210 nan 0.000 0.539 3 E N 5.683 125.885 120.200 0.002 0.000 2.199 3 E HA 0.473 4.822 4.350 -0.001 0.000 0.269 3 E C -0.590 176.012 176.600 0.002 0.000 0.899 3 E CA -0.915 55.486 56.400 0.002 0.000 0.772 3 E CB 2.684 32.385 29.700 0.002 0.000 1.155 3 E HN 0.205 nan 8.360 nan 0.000 0.408 4 L N 1.280 122.505 121.223 0.003 0.000 2.544 4 L HA 0.409 4.748 4.340 -0.001 0.000 0.256 4 L C 0.346 177.218 176.870 0.002 0.000 1.097 4 L CA -0.726 54.115 54.840 0.003 0.000 0.812 4 L CB 0.232 42.293 42.059 0.004 0.000 1.440 4 L HN 0.446 nan 8.230 nan 0.000 0.496 5 L N 1.285 122.509 121.223 0.002 0.000 2.439 5 L HA 0.236 4.575 4.340 -0.001 0.000 0.269 5 L C -1.885 174.986 176.870 0.002 0.000 1.179 5 L CA -1.574 53.267 54.840 0.001 0.000 0.828 5 L CB -0.109 41.950 42.059 0.000 0.000 1.106 5 L HN 0.462 nan 8.230 nan 0.000 0.467 6 P HA 0.126 nan 4.420 nan 0.000 0.280 6 P C -0.629 176.674 177.300 0.004 0.000 1.244 6 P CA -0.539 62.563 63.100 0.002 0.000 0.784 6 P CB 0.666 32.367 31.700 0.001 0.000 0.913 7 E N 1.602 121.806 120.200 0.006 0.000 2.398 7 E HA 0.056 4.406 4.350 -0.001 0.000 0.263 7 E C -0.504 176.101 176.600 0.009 0.000 1.046 7 E CA -0.194 56.212 56.400 0.009 0.000 0.908 7 E CB 0.393 30.102 29.700 0.014 0.000 0.963 7 E HN 0.347 nan 8.360 nan 0.000 0.431 8 T N 5.625 120.185 114.554 0.010 0.000 2.902 8 T HA 0.132 4.482 4.350 -0.001 0.000 0.301 8 T C -2.198 172.511 174.700 0.015 0.000 1.012 8 T CA -0.895 61.211 62.100 0.009 0.000 1.151 8 T CB 0.539 69.411 68.868 0.006 0.000 0.946 8 T HN 0.410 nan 8.240 nan 0.000 0.542 9 P HA 0.217 nan 4.420 nan 0.000 0.271 9 P C -0.262 177.051 177.300 0.022 0.000 1.216 9 P CA -0.357 62.751 63.100 0.013 0.000 0.776 9 P CB 0.550 32.253 31.700 0.005 0.000 0.881 10 S N 2.226 117.945 115.700 0.032 0.000 2.603 10 S HA 0.232 4.701 4.470 -0.001 0.000 0.268 10 S C -0.518 174.104 174.600 0.036 0.000 1.317 10 S CA -0.354 57.880 58.200 0.056 0.000 1.012 10 S CB -0.050 63.195 63.200 0.074 0.000 0.926 10 S HN 0.302 nan 8.310 nan 0.000 0.539 11 Q N 1.285 121.111 119.800 0.043 0.000 2.416 11 Q HA 0.266 4.606 4.340 -0.001 0.000 0.281 11 Q C -0.405 175.619 176.000 0.041 0.000 1.067 11 Q CA -0.630 55.188 55.803 0.025 0.000 0.809 11 Q CB 1.611 30.354 28.738 0.008 0.000 1.418 11 Q HN 0.788 nan 8.270 nan 0.000 0.411 12 T N -0.096 114.474 114.554 0.026 0.000 2.906 12 T HA 0.149 4.499 4.350 -0.001 0.000 0.320 12 T C 1.107 175.818 174.700 0.019 0.000 1.088 12 T CA 0.808 62.928 62.100 0.033 0.000 1.120 12 T CB 0.489 69.358 68.868 0.001 0.000 1.000 12 T HN 0.639 nan 8.240 nan 0.000 0.550 13 A N 3.205 126.045 122.820 0.034 0.000 2.119 13 A HA 0.496 4.816 4.320 -0.001 0.000 0.216 13 A C 1.458 178.992 177.584 -0.083 0.000 1.152 13 A CA 0.935 52.948 52.037 -0.040 0.000 0.708 13 A CB -1.352 17.613 19.000 -0.058 0.000 0.805 13 A HN 1.975 nan 8.150 nan 0.000 0.460 14 G N -1.004 107.750 108.800 -0.077 0.000 2.829 14 G HA2 -0.160 3.800 3.960 -0.001 0.000 0.628 14 G HA3 -0.160 3.800 3.960 -0.001 0.000 0.628 14 G C -1.250 173.517 174.900 -0.221 0.000 1.412 14 G CA -0.172 44.847 45.100 -0.135 0.000 0.864 14 G HN 0.189 nan 8.290 nan 0.000 0.544 15 P HA -0.008 nan 4.420 nan 0.000 0.223 15 P C 0.650 177.623 177.300 -0.545 0.000 1.151 15 P CA 1.474 64.251 63.100 -0.539 0.000 0.787 15 P CB -0.004 31.230 31.700 -0.775 0.000 0.788 16 Y N -1.189 119.068 120.300 -0.072 0.000 2.625 16 Y HA 0.173 4.723 4.550 -0.001 0.000 0.285 16 Y C 2.168 177.996 175.900 -0.120 0.000 1.168 16 Y CA -0.886 57.183 58.100 -0.052 0.000 1.250 16 Y CB -1.083 37.355 38.460 -0.036 0.000 1.130 16 Y HN -0.236 nan 8.280 nan 0.000 0.526 17 V N 0.153 119.954 119.914 -0.188 0.000 2.527 17 V HA -0.378 3.742 4.120 -0.001 0.000 0.255 17 V C 1.841 177.757 176.094 -0.297 0.000 1.081 17 V CA 2.385 64.497 62.300 -0.313 0.000 1.092 17 V CB -0.246 31.322 31.823 -0.426 0.000 0.673 17 V HN 0.591 nan 8.190 nan 0.000 0.470 18 H N 0.473 119.567 119.070 0.041 0.000 2.352 18 H HA -0.149 4.407 4.556 -0.000 0.000 0.299 18 H C 2.311 177.646 175.328 0.011 0.000 1.097 18 H CA 2.303 58.394 56.048 0.072 0.000 1.311 18 H CB -0.427 29.474 29.762 0.230 0.000 1.377 18 H HN 0.628 nan 8.280 nan 0.000 0.504 19 I N -0.959 119.695 120.570 0.140 0.000 2.248 19 I HA -0.168 4.002 4.170 -0.001 0.000 0.248 19 I C 2.281 178.392 176.117 -0.011 0.000 1.107 19 I CA 2.149 63.483 61.300 0.056 0.000 1.373 19 I CB -0.570 37.456 38.000 0.044 0.000 1.055 19 I HN 0.254 nan 8.210 nan 0.000 0.418 20 G N 0.893 109.657 108.800 -0.059 0.000 2.662 20 G HA2 0.254 4.213 3.960 -0.001 0.000 0.212 20 G HA3 0.254 4.213 3.960 -0.001 0.000 0.212 20 G C 1.451 176.275 174.900 -0.126 0.000 1.141 20 G CA 0.147 45.189 45.100 -0.097 0.000 0.797 20 G HN 0.444 nan 8.290 nan 0.000 0.531 21 L N -0.642 120.475 121.223 -0.176 0.000 3.086 21 L HA 0.485 4.824 4.340 -0.001 0.000 0.274 21 L C 0.738 177.634 176.870 0.043 0.000 1.184 21 L CA 0.150 54.889 54.840 -0.169 0.000 1.002 21 L CB 1.097 42.775 42.059 -0.634 0.000 1.383 21 L HN 0.155 nan 8.230 nan 0.000 0.582 22 A N -0.125 122.721 122.820 0.043 0.000 3.474 22 A HA 0.402 4.722 4.320 -0.001 0.000 0.251 22 A C 0.455 177.991 177.584 -0.081 0.000 1.062 22 A CA -0.312 51.741 52.037 0.026 0.000 0.945 22 A CB 0.100 19.402 19.000 0.503 0.000 1.296 22 A HN 0.054 nan 8.150 nan 0.000 0.592 23 L N 0.384 121.518 121.223 -0.148 0.000 1.963 23 L HA -0.229 4.110 4.340 -0.001 0.000 0.220 23 L C 2.416 179.208 176.870 -0.130 0.000 1.076 23 L CA 2.657 57.432 54.840 -0.109 0.000 0.772 23 L CB -0.687 41.311 42.059 -0.101 0.000 0.892 23 L HN 0.805 nan 8.230 nan 0.000 0.435 24 E N -0.696 119.357 120.200 -0.245 0.000 2.045 24 E HA -0.361 3.988 4.350 -0.001 0.000 0.212 24 E C 2.193 178.700 176.600 -0.155 0.000 1.039 24 E CA 1.846 58.117 56.400 -0.215 0.000 0.860 24 E CB -0.317 29.169 29.700 -0.355 0.000 0.776 24 E HN 0.443 nan 8.360 nan 0.000 0.467 25 A N 0.882 123.574 122.820 -0.212 0.000 1.909 25 A HA -0.318 4.001 4.320 -0.001 0.000 0.221 25 A C 2.445 179.996 177.584 -0.056 0.000 1.223 25 A CA 2.897 54.804 52.037 -0.217 0.000 0.658 25 A CB -1.368 17.447 19.000 -0.309 0.000 0.831 25 A HN 0.505 nan 8.150 nan 0.000 0.462 26 A N -1.971 120.887 122.820 0.063 0.000 2.076 26 A HA 0.291 4.611 4.320 -0.001 0.000 0.220 26 A C 2.072 179.728 177.584 0.120 0.000 1.160 26 A CA 1.657 53.805 52.037 0.184 0.000 0.653 26 A CB -1.222 17.872 19.000 0.157 0.000 0.801 26 A HN 2.312 nan 8.150 nan 0.000 0.455 27 G N -1.040 107.786 108.800 0.044 0.000 2.204 27 G HA2 -0.187 3.773 3.960 -0.001 0.000 0.244 27 G HA3 -0.187 3.773 3.960 -0.001 0.000 0.244 27 G C -0.482 174.424 174.900 0.009 0.000 1.062 27 G CA 0.174 45.289 45.100 0.026 0.000 0.798 27 G HN 0.571 nan 8.290 nan 0.000 0.496 28 N N 0.161 118.856 118.700 -0.008 0.000 2.312 28 N HA 0.677 5.417 4.740 -0.001 0.000 0.296 28 N C -2.524 172.967 175.510 -0.031 0.000 1.193 28 N CA -1.726 51.315 53.050 -0.015 0.000 0.773 28 N CB 1.671 40.151 38.487 -0.012 0.000 1.435 28 N HN 0.053 nan 8.380 nan 0.000 0.484 29 P HA 0.021 nan 4.420 nan 0.000 0.265 29 P C -0.049 177.228 177.300 -0.039 0.000 1.187 29 P CA 0.102 63.184 63.100 -0.029 0.000 0.766 29 P CB 0.116 31.803 31.700 -0.021 0.000 0.820 30 T N 0.652 115.180 114.554 -0.044 0.000 2.923 30 T HA 0.568 4.918 4.350 -0.001 0.000 0.281 30 T C 0.362 175.046 174.700 -0.027 0.000 0.995 30 T CA -0.893 61.176 62.100 -0.050 0.000 0.985 30 T CB 1.432 70.255 68.868 -0.075 0.000 1.114 30 T HN 0.259 nan 8.240 nan 0.000 0.548 31 R N 0.058 120.547 120.500 -0.019 0.000 2.608 31 R HA 0.344 4.684 4.340 -0.001 0.000 0.255 31 R C 1.101 177.406 176.300 0.009 0.000 1.086 31 R CA -0.845 55.252 56.100 -0.004 0.000 1.125 31 R CB 0.433 30.733 30.300 -0.000 0.000 1.193 31 R HN 0.710 nan 8.270 nan 0.000 0.553 32 D N 1.209 121.618 120.400 0.015 0.000 2.137 32 D HA -0.192 4.447 4.640 -0.001 0.000 0.189 32 D C -0.080 176.245 176.300 0.042 0.000 0.998 32 D CA 1.803 55.818 54.000 0.025 0.000 0.839 32 D CB 0.262 41.078 40.800 0.025 0.000 0.962 32 D HN 0.384 nan 8.370 nan 0.000 0.446 33 Q N 0.746 120.578 119.800 0.054 0.000 2.325 33 Q HA 0.272 4.612 4.340 -0.001 0.000 0.262 33 Q C -0.621 175.437 176.000 0.096 0.000 0.968 33 Q CA -0.413 55.442 55.803 0.087 0.000 0.877 33 Q CB 1.945 30.743 28.738 0.101 0.000 1.253 33 Q HN 0.049 nan 8.270 nan 0.000 0.448 34 E N 2.146 122.421 120.200 0.126 0.000 2.299 34 E HA 0.473 4.823 4.350 -0.001 0.000 0.265 34 E C -0.738 176.014 176.600 0.252 0.000 0.911 34 E CA -0.853 55.629 56.400 0.136 0.000 0.789 34 E CB 2.189 31.930 29.700 0.069 0.000 1.246 34 E HN 0.514 nan 8.360 nan 0.000 0.427 35 I N 1.850 122.587 120.570 0.278 0.000 2.330 35 I HA 0.309 4.479 4.170 -0.001 0.000 0.286 35 I C -0.019 176.423 176.117 0.541 0.000 1.025 35 I CA -0.360 61.163 61.300 0.372 0.000 1.197 35 I CB 0.859 38.985 38.000 0.209 0.000 1.358 35 I HN 0.244 nan 8.210 nan 0.000 0.467 36 W N 5.475 126.894 121.300 0.199 0.000 3.878 36 W HA 0.179 4.839 4.660 -0.001 0.000 0.372 36 W C 0.464 177.054 176.519 0.120 0.000 1.166 36 W CA -0.555 56.877 57.345 0.146 0.000 0.923 36 W CB 1.275 30.819 29.460 0.140 0.000 1.827 36 W HN 0.520 nan 8.180 nan 0.000 0.625 37 N N 1.623 120.026 118.700 -0.495 0.000 2.434 37 N HA -0.025 4.714 4.740 -0.001 0.000 0.196 37 N C -0.171 175.336 175.510 -0.006 0.000 1.183 37 N CA 0.286 53.106 53.050 -0.382 0.000 0.849 37 N CB -0.191 37.911 38.487 -0.641 0.000 0.992 37 N HN 0.203 nan 8.380 nan 0.000 0.460 38 R N 0.380 120.941 120.500 0.101 0.000 2.332 38 R HA 0.292 4.631 4.340 -0.001 0.000 0.306 38 R C 0.070 176.433 176.300 0.106 0.000 1.117 38 R CA -0.442 55.756 56.100 0.163 0.000 1.108 38 R CB 0.205 30.593 30.300 0.147 0.000 1.126 38 R HN 0.008 nan 8.270 nan 0.000 0.548 39 L N 1.917 123.184 121.223 0.074 0.000 2.240 39 L HA 0.219 4.558 4.340 -0.001 0.000 0.211 39 L C 0.774 177.643 176.870 -0.003 0.000 1.106 39 L CA 1.115 55.930 54.840 -0.042 0.000 0.793 39 L CB -0.074 41.931 42.059 -0.091 0.000 0.927 39 L HN 0.521 nan 8.230 nan 0.000 0.446 40 A N -0.923 122.003 122.820 0.177 0.000 2.365 40 A HA 0.606 4.926 4.320 -0.001 0.000 0.318 40 A C -0.274 177.437 177.584 0.211 0.000 1.091 40 A CA -0.660 51.533 52.037 0.260 0.000 0.763 40 A CB 0.891 20.010 19.000 0.199 0.000 1.248 40 A HN 0.025 nan 8.150 nan 0.000 0.442 41 K N 2.157 122.676 120.400 0.198 0.000 2.098 41 K HA 0.376 4.696 4.320 -0.001 0.000 0.261 41 K C -1.792 174.934 176.600 0.211 0.000 0.987 41 K CA -1.903 54.476 56.287 0.153 0.000 0.916 41 K CB 1.033 33.592 32.500 0.098 0.000 1.039 41 K HN 0.303 nan 8.250 nan 0.000 0.455 42 P HA -0.252 nan 4.420 nan 0.000 0.218 42 P C 0.280 177.561 177.300 -0.033 0.000 1.154 42 P CA 1.556 64.653 63.100 -0.005 0.000 0.872 42 P CB 0.049 31.728 31.700 -0.034 0.000 0.790 43 D N -1.450 118.975 120.400 0.043 0.000 2.434 43 D HA 0.154 4.794 4.640 -0.001 0.000 0.232 43 D C 0.040 176.399 176.300 0.099 0.000 1.166 43 D CA -0.334 53.690 54.000 0.041 0.000 0.830 43 D CB -0.448 40.364 40.800 0.019 0.000 0.960 43 D HN 0.016 nan 8.370 nan 0.000 0.497 44 A N 1.744 124.687 122.820 0.205 0.000 2.309 44 A HA 0.533 4.853 4.320 -0.001 0.000 0.298 44 A C -2.367 175.324 177.584 0.178 0.000 1.165 44 A CA -1.348 50.790 52.037 0.168 0.000 0.821 44 A CB 0.584 19.689 19.000 0.176 0.000 1.102 44 A HN 0.084 nan 8.150 nan 0.000 0.500 45 P HA 0.466 nan 4.420 nan 0.000 0.271 45 P C 0.394 177.624 177.300 -0.117 0.000 1.218 45 P CA 0.971 64.061 63.100 -0.018 0.000 0.780 45 P CB 0.947 32.608 31.700 -0.064 0.000 0.901 46 G N 0.941 109.695 108.800 -0.077 0.000 2.440 46 G HA2 -0.079 3.881 3.960 -0.001 0.000 0.684 46 G HA3 -0.079 3.881 3.960 -0.001 0.000 0.684 46 G C -1.230 173.635 174.900 -0.059 0.000 1.309 46 G CA -0.823 44.186 45.100 -0.151 0.000 0.931 46 G HN 0.683 nan 8.290 nan 0.000 0.612 47 E N 0.530 120.671 120.200 -0.099 0.000 2.217 47 E HA 0.209 4.558 4.350 -0.001 0.000 0.279 47 E C 0.073 176.652 176.600 -0.036 0.000 1.068 47 E CA -0.505 55.886 56.400 -0.014 0.000 0.882 47 E CB 0.062 29.733 29.700 -0.048 0.000 1.039 47 E HN 0.484 nan 8.360 nan 0.000 0.418 48 H N 5.377 124.432 119.070 -0.024 0.000 2.848 48 H HA 0.176 4.732 4.556 -0.001 0.000 0.317 48 H C 0.362 175.717 175.328 0.044 0.000 1.046 48 H CA 0.271 56.328 56.048 0.015 0.000 1.470 48 H CB 0.362 30.143 29.762 0.032 0.000 1.483 48 H HN 0.468 nan 8.280 nan 0.000 0.548 49 I N 0.678 121.315 120.570 0.112 0.000 3.074 49 I HA 0.388 4.558 4.170 -0.001 0.000 0.310 49 I C -1.361 174.834 176.117 0.131 0.000 1.153 49 I CA -1.456 59.934 61.300 0.150 0.000 0.993 49 I CB 2.259 40.399 38.000 0.233 0.000 1.237 49 I HN 0.219 nan 8.210 nan 0.000 0.443 50 L N 4.353 125.641 121.223 0.108 0.000 2.313 50 L HA 0.670 5.010 4.340 -0.001 0.000 0.283 50 L C -1.503 175.392 176.870 0.042 0.000 1.013 50 L CA -0.369 54.471 54.840 0.000 0.000 0.816 50 L CB 1.424 43.477 42.059 -0.009 0.000 1.236 50 L HN 0.621 nan 8.230 nan 0.000 0.419 51 L N 6.545 127.760 121.223 -0.014 0.000 2.329 51 L HA 0.693 5.033 4.340 -0.001 0.000 0.279 51 L C -0.897 175.833 176.870 -0.233 0.000 1.014 51 L CA -0.941 53.927 54.840 0.047 0.000 0.814 51 L CB 1.849 44.045 42.059 0.229 0.000 1.257 51 L HN 0.601 nan 8.230 nan 0.000 0.424 52 L N 0.702 121.651 121.223 -0.456 0.000 2.518 52 L HA 1.051 5.390 4.340 -0.001 0.000 0.257 52 L C -0.706 175.546 176.870 -1.030 0.000 0.980 52 L CA -0.388 53.922 54.840 -0.884 0.000 0.837 52 L CB 1.216 43.006 42.059 -0.449 0.000 1.410 52 L HN 0.659 nan 8.230 nan 0.000 0.410 53 G N 0.837 108.799 108.800 -1.396 0.000 2.451 53 G HA2 0.507 4.466 3.960 -0.001 0.000 0.292 53 G HA3 0.507 4.466 3.960 -0.001 0.000 0.292 53 G C -2.088 172.509 174.900 -0.506 0.000 1.427 53 G CA -0.602 44.084 45.100 -0.690 0.000 0.792 53 G HN 0.775 nan 8.290 nan 0.000 0.498 54 Q N -1.119 118.635 119.800 -0.077 0.000 2.351 54 Q HA 0.700 5.040 4.340 -0.001 0.000 0.273 54 Q C -0.933 175.073 176.000 0.011 0.000 1.077 54 Q CA -1.001 54.767 55.803 -0.058 0.000 0.843 54 Q CB 3.167 31.792 28.738 -0.189 0.000 1.367 54 Q HN 0.380 nan 8.270 nan 0.000 0.449 55 V N 1.841 121.688 119.914 -0.112 0.000 2.459 55 V HA 0.419 4.538 4.120 -0.001 0.000 0.295 55 V C -1.281 174.613 176.094 -0.333 0.000 1.029 55 V CA -0.684 61.582 62.300 -0.056 0.000 0.874 55 V CB 0.692 32.557 31.823 0.071 0.000 0.985 55 V HN 0.607 nan 8.190 nan 0.000 0.438 56 Y N 2.350 122.693 120.300 0.072 0.000 2.429 56 Y HA 0.549 5.099 4.550 -0.001 0.000 0.342 56 Y C 0.287 176.217 175.900 0.049 0.000 1.004 56 Y CA -1.090 57.042 58.100 0.053 0.000 1.075 56 Y CB 1.578 40.047 38.460 0.015 0.000 1.214 56 Y HN 0.828 nan 8.280 nan 0.000 0.455 57 D N -0.071 120.442 120.400 0.188 0.000 2.466 57 D HA 0.226 4.865 4.640 -0.001 0.000 0.262 57 D C 1.404 177.758 176.300 0.090 0.000 1.177 57 D CA -0.458 53.614 54.000 0.119 0.000 1.035 57 D CB 0.736 41.601 40.800 0.109 0.000 1.105 57 D HN 0.648 nan 8.370 nan 0.000 0.551 58 G N -0.638 108.194 108.800 0.055 0.000 2.479 58 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.220 58 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.220 58 G C 1.011 175.901 174.900 -0.016 0.000 1.115 58 G CA 0.335 45.449 45.100 0.023 0.000 0.757 58 G HN 0.513 nan 8.290 nan 0.000 0.560 59 N N 0.187 118.861 118.700 -0.043 0.000 2.280 59 N HA 0.130 4.869 4.740 -0.001 0.000 0.192 59 N C 1.609 176.913 175.510 -0.343 0.000 1.109 59 N CA 0.830 53.787 53.050 -0.155 0.000 0.855 59 N CB 0.576 38.999 38.487 -0.106 0.000 0.974 59 N HN 0.384 nan 8.380 nan 0.000 0.482 60 G N 0.538 109.227 108.800 -0.186 0.000 2.141 60 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.242 60 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.242 60 G C -0.321 174.598 174.900 0.032 0.000 0.982 60 G CA -0.083 44.953 45.100 -0.108 0.000 0.662 60 G HN 0.526 nan 8.290 nan 0.000 0.527 61 H N -0.598 118.593 119.070 0.202 0.000 2.481 61 H HA 0.609 5.164 4.556 -0.001 0.000 0.339 61 H C 1.032 176.429 175.328 0.116 0.000 1.131 61 H CA -0.880 55.262 56.048 0.158 0.000 1.301 61 H CB 1.063 30.877 29.762 0.087 0.000 1.476 61 H HN 0.177 nan 8.280 nan 0.000 0.529 62 L N 2.237 123.553 121.223 0.156 0.000 2.439 62 L HA 0.089 4.428 4.340 -0.001 0.000 0.269 62 L C -0.236 176.643 176.870 0.015 0.000 1.179 62 L CA -0.485 54.304 54.840 -0.085 0.000 0.828 62 L CB 0.660 42.657 42.059 -0.103 0.000 1.106 62 L HN 0.370 nan 8.230 nan 0.000 0.467 63 V N 4.369 124.270 119.914 -0.022 0.000 2.288 63 V HA 0.200 4.320 4.120 -0.001 0.000 0.266 63 V C 0.940 177.093 176.094 0.099 0.000 1.048 63 V CA -0.229 62.102 62.300 0.052 0.000 0.842 63 V CB 0.715 32.569 31.823 0.052 0.000 1.064 63 V HN 0.687 nan 8.190 nan 0.000 0.472 64 R N 1.986 122.571 120.500 0.141 0.000 2.320 64 R HA 0.082 4.422 4.340 -0.001 0.000 0.211 64 R C 0.255 176.794 176.300 0.398 0.000 0.931 64 R CA 0.362 56.606 56.100 0.240 0.000 1.071 64 R CB 0.157 30.602 30.300 0.242 0.000 1.025 64 R HN 0.834 nan 8.270 nan 0.000 0.495 65 D N -1.032 119.562 120.400 0.324 0.000 2.571 65 D HA -0.004 4.636 4.640 -0.001 0.000 0.239 65 D C -0.140 176.363 176.300 0.337 0.000 1.267 65 D CA -0.409 53.844 54.000 0.421 0.000 0.823 65 D CB 0.099 41.029 40.800 0.217 0.000 1.056 65 D HN -0.070 nan 8.370 nan 0.000 0.494 66 S N -0.200 115.684 115.700 0.307 0.000 2.603 66 S HA 0.573 5.043 4.470 -0.001 0.000 0.268 66 S C -0.362 174.459 174.600 0.369 0.000 1.317 66 S CA -0.856 57.500 58.200 0.259 0.000 1.012 66 S CB 0.976 64.269 63.200 0.155 0.000 0.926 66 S HN 0.252 nan 8.310 nan 0.000 0.539 67 F N 1.195 121.246 119.950 0.169 0.000 2.561 67 F HA 0.714 5.241 4.527 -0.001 0.000 0.313 67 F C -1.979 173.927 175.800 0.177 0.000 1.126 67 F CA -1.141 56.968 58.000 0.182 0.000 0.918 67 F CB 1.079 40.156 39.000 0.129 0.000 1.199 67 F HN 0.521 nan 8.300 nan 0.000 0.444 68 L N 4.788 125.514 121.223 -0.829 0.000 2.370 68 L HA 0.579 4.918 4.340 -0.001 0.000 0.266 68 L C -0.913 175.521 176.870 -0.726 0.000 1.002 68 L CA -0.581 53.897 54.840 -0.603 0.000 0.818 68 L CB 2.285 43.970 42.059 -0.622 0.000 1.325 68 L HN 0.558 nan 8.230 nan 0.000 0.418 69 E N 1.092 121.096 120.200 -0.327 0.000 2.222 69 E HA 0.722 5.072 4.350 -0.001 0.000 0.267 69 E C -1.341 175.153 176.600 -0.177 0.000 0.884 69 E CA -0.831 55.418 56.400 -0.252 0.000 0.764 69 E CB 3.021 32.788 29.700 0.111 0.000 1.169 69 E HN 0.417 nan 8.360 nan 0.000 0.413 70 V N -0.484 119.256 119.914 -0.290 0.000 2.914 70 V HA 0.660 4.779 4.120 -0.001 0.000 0.314 70 V C -1.103 175.084 176.094 0.154 0.000 1.084 70 V CA -0.887 61.370 62.300 -0.071 0.000 0.963 70 V CB 2.210 33.944 31.823 -0.148 0.000 1.025 70 V HN 0.813 nan 8.190 nan 0.000 0.432 71 W N 5.187 126.529 121.300 0.070 0.000 2.968 71 W HA 0.686 5.346 4.660 -0.000 0.000 0.337 71 W C -1.463 175.210 176.519 0.256 0.000 1.060 71 W CA -0.455 57.023 57.345 0.221 0.000 1.240 71 W CB 2.128 31.742 29.460 0.257 0.000 1.370 71 W HN 1.028 nan 8.180 nan 0.000 0.459 72 Q N 3.802 123.545 119.800 -0.095 0.000 2.462 72 Q HA 0.770 5.110 4.340 -0.001 0.000 0.285 72 Q C -1.341 174.313 176.000 -0.575 0.000 1.035 72 Q CA -0.967 54.702 55.803 -0.223 0.000 0.799 72 Q CB 2.025 30.697 28.738 -0.110 0.000 1.452 72 Q HN 0.377 nan 8.270 nan 0.000 0.404 73 A N 1.262 123.524 122.820 -0.928 0.000 2.313 73 A HA 0.465 4.785 4.320 -0.001 0.000 0.261 73 A C -0.317 176.979 177.584 -0.479 0.000 1.090 73 A CA 0.021 51.445 52.037 -1.023 0.000 0.807 73 A CB 0.043 18.409 19.000 -1.056 0.000 1.055 73 A HN 0.879 nan 8.150 nan 0.000 0.492 74 D N -0.191 119.947 120.400 -0.436 0.000 2.447 74 D HA 0.394 5.033 4.640 -0.001 0.000 0.265 74 D C 1.099 177.054 176.300 -0.575 0.000 1.250 74 D CA 0.151 53.699 54.000 -0.753 0.000 1.046 74 D CB 0.227 40.648 40.800 -0.632 0.000 1.095 74 D HN 0.455 nan 8.370 nan 0.000 0.555 75 A N -0.311 122.156 122.820 -0.588 0.000 2.076 75 A HA -0.196 4.124 4.320 -0.001 0.000 0.220 75 A C 1.504 178.915 177.584 -0.288 0.000 1.160 75 A CA 1.083 52.884 52.037 -0.393 0.000 0.653 75 A CB -0.733 18.058 19.000 -0.349 0.000 0.801 75 A HN 0.553 nan 8.150 nan 0.000 0.455 76 N N -0.588 117.951 118.700 -0.269 0.000 2.398 76 N HA 0.134 4.874 4.740 -0.001 0.000 0.188 76 N C 1.020 176.417 175.510 -0.188 0.000 1.122 76 N CA 0.922 53.858 53.050 -0.189 0.000 0.866 76 N CB 0.246 38.647 38.487 -0.143 0.000 0.970 76 N HN 0.626 nan 8.380 nan 0.000 0.462 77 G N 1.149 109.796 108.800 -0.254 0.000 2.160 77 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.244 77 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.244 77 G C -0.362 174.382 174.900 -0.261 0.000 1.022 77 G CA -0.059 44.883 45.100 -0.263 0.000 0.741 77 G HN 0.406 nan 8.290 nan 0.000 0.508 78 E N -1.082 118.951 120.200 -0.278 0.000 2.207 78 E HA 0.569 4.919 4.350 -0.001 0.000 0.270 78 E C -0.936 175.492 176.600 -0.287 0.000 0.927 78 E CA -1.006 55.280 56.400 -0.189 0.000 0.799 78 E CB 1.270 30.925 29.700 -0.076 0.000 1.172 78 E HN 0.217 nan 8.360 nan 0.000 0.404 79 Y N 1.773 122.028 120.300 -0.075 0.000 2.404 79 Y HA 0.098 4.648 4.550 -0.000 0.000 0.344 79 Y C 0.102 175.992 175.900 -0.016 0.000 0.970 79 Y CA -0.505 57.503 58.100 -0.153 0.000 1.180 79 Y CB 1.001 39.394 38.460 -0.111 0.000 1.138 79 Y HN 0.219 nan 8.280 nan 0.000 0.510 80 Q N 4.090 123.951 119.800 0.102 0.000 2.566 80 Q HA 0.043 4.382 4.340 -0.001 0.000 0.221 80 Q C 0.527 176.685 176.000 0.262 0.000 1.195 80 Q CA -0.143 55.755 55.803 0.157 0.000 0.967 80 Q CB 0.504 29.327 28.738 0.142 0.000 1.337 80 Q HN 0.820 nan 8.270 nan 0.000 0.553 81 D N 0.451 121.067 120.400 0.360 0.000 2.183 81 D HA -0.109 4.531 4.640 -0.001 0.000 0.203 81 D C 0.393 176.866 176.300 0.288 0.000 0.969 81 D CA 0.356 54.626 54.000 0.451 0.000 0.842 81 D CB 0.040 41.072 40.800 0.386 0.000 0.957 81 D HN 0.267 nan 8.370 nan 0.000 0.484 82 A N 0.670 123.608 122.820 0.197 0.000 2.897 82 A HA 0.103 4.423 4.320 -0.001 0.000 0.287 82 A C -0.414 177.268 177.584 0.163 0.000 1.748 82 A CA -0.406 51.720 52.037 0.148 0.000 1.397 82 A CB -1.697 17.363 19.000 0.100 0.000 1.049 82 A HN 0.295 nan 8.150 nan 0.000 0.592 83 Y N 2.598 122.947 120.300 0.081 0.000 2.683 83 Y HA 0.162 4.712 4.550 -0.000 0.000 0.340 83 Y C 0.531 176.469 175.900 0.062 0.000 1.245 83 Y CA 1.509 59.659 58.100 0.082 0.000 1.485 83 Y CB 0.338 38.842 38.460 0.075 0.000 1.328 83 Y HN 0.723 nan 8.280 nan 0.000 0.603 84 N N 4.679 123.168 118.700 -0.353 0.000 2.827 84 N HA 0.048 4.788 4.740 -0.001 0.000 0.248 84 N C -0.466 174.883 175.510 -0.269 0.000 1.074 84 N CA -0.496 52.465 53.050 -0.148 0.000 1.042 84 N CB 0.794 39.246 38.487 -0.058 0.000 1.684 84 N HN 0.811 nan 8.380 nan 0.000 0.542 85 L N 1.864 123.032 121.223 -0.092 0.000 2.376 85 L HA 0.026 4.365 4.340 -0.001 0.000 0.219 85 L C 1.578 178.425 176.870 -0.039 0.000 1.133 85 L CA 1.041 55.850 54.840 -0.051 0.000 0.816 85 L CB 0.094 42.186 42.059 0.055 0.000 0.933 85 L HN 0.607 nan 8.230 nan 0.000 0.449 86 E N -0.584 119.597 120.200 -0.032 0.000 2.230 86 E HA -0.040 4.309 4.350 -0.001 0.000 0.192 86 E C 0.395 176.984 176.600 -0.018 0.000 0.987 86 E CA -0.237 56.156 56.400 -0.012 0.000 0.841 86 E CB 0.214 29.915 29.700 0.002 0.000 0.783 86 E HN 0.382 nan 8.360 nan 0.000 0.481 87 N N 0.517 119.187 118.700 -0.051 0.000 2.345 87 N HA -0.079 4.661 4.740 -0.001 0.000 0.243 87 N C 0.440 175.947 175.510 -0.005 0.000 1.246 87 N CA 0.371 53.399 53.050 -0.038 0.000 0.863 87 N CB 0.871 39.296 38.487 -0.104 0.000 1.096 87 N HN 0.091 nan 8.380 nan 0.000 0.446 88 A N 1.469 124.317 122.820 0.047 0.000 2.016 88 A HA 0.054 4.374 4.320 -0.001 0.000 0.217 88 A C 0.296 177.979 177.584 0.167 0.000 1.162 88 A CA 0.812 52.904 52.037 0.091 0.000 0.662 88 A CB -0.068 18.988 19.000 0.093 0.000 0.812 88 A HN 0.563 nan 8.150 nan 0.000 0.450 89 F N 0.033 119.961 119.950 -0.037 0.000 2.581 89 F HA 0.514 5.041 4.527 -0.001 0.000 0.311 89 F C -1.632 174.131 175.800 -0.062 0.000 1.113 89 F CA -1.394 56.575 58.000 -0.052 0.000 0.935 89 F CB 1.471 40.429 39.000 -0.071 0.000 1.232 89 F HN -0.048 nan 8.300 nan 0.000 0.445 90 N N 3.379 121.487 118.700 -0.987 0.000 2.314 90 N HA 0.208 4.948 4.740 -0.001 0.000 0.294 90 N C -0.148 174.725 175.510 -1.061 0.000 1.029 90 N CA -0.416 52.200 53.050 -0.723 0.000 0.845 90 N CB 2.159 40.339 38.487 -0.513 0.000 1.321 90 N HN 0.571 nan 8.380 nan 0.000 0.481 91 S N 0.652 116.068 115.700 -0.472 0.000 2.515 91 S HA 0.040 4.510 4.470 -0.001 0.000 0.231 91 S C 0.239 174.894 174.600 0.091 0.000 0.987 91 S CA 0.508 58.521 58.200 -0.312 0.000 0.936 91 S CB -0.118 62.804 63.200 -0.463 0.000 0.766 91 S HN 0.525 nan 8.310 nan 0.000 0.528 92 F N 0.767 120.858 119.950 0.235 0.000 2.492 92 F HA 0.693 5.219 4.527 -0.001 0.000 0.327 92 F C 0.295 176.269 175.800 0.289 0.000 1.079 92 F CA -0.353 57.891 58.000 0.407 0.000 0.967 92 F CB 1.419 40.722 39.000 0.504 0.000 1.169 92 F HN 0.015 nan 8.300 nan 0.000 0.472 93 G N 4.165 112.499 108.800 -0.778 0.000 2.608 93 G HA2 0.661 4.621 3.960 -0.001 0.000 0.291 93 G HA3 0.661 4.621 3.960 -0.001 0.000 0.291 93 G C -1.990 172.454 174.900 -0.760 0.000 1.425 93 G CA -1.104 43.681 45.100 -0.525 0.000 0.787 93 G HN 0.678 nan 8.290 nan 0.000 0.484 94 R N -0.833 119.420 120.500 -0.411 0.000 2.668 94 R HA 0.786 5.125 4.340 -0.001 0.000 0.272 94 R C -1.314 174.593 176.300 -0.655 0.000 1.019 94 R CA -0.749 55.106 56.100 -0.408 0.000 0.894 94 R CB 2.407 32.742 30.300 0.058 0.000 1.228 94 R HN 0.689 nan 8.270 nan 0.000 0.460 95 T N -0.283 113.837 114.554 -0.725 0.000 2.762 95 T HA 0.826 5.176 4.350 -0.001 0.000 0.301 95 T C -1.820 172.682 174.700 -0.329 0.000 1.299 95 T CA -0.273 61.312 62.100 -0.860 0.000 1.005 95 T CB 1.966 70.524 68.868 -0.518 0.000 1.377 95 T HN 0.744 nan 8.240 nan 0.000 0.504 96 A N 0.877 123.705 122.820 0.013 0.000 2.602 96 A HA 0.808 5.127 4.320 -0.001 0.000 0.290 96 A C -0.270 177.481 177.584 0.279 0.000 1.114 96 A CA -0.347 51.863 52.037 0.288 0.000 0.683 96 A CB 1.136 20.522 19.000 0.642 0.000 1.281 96 A HN 1.185 nan 8.150 nan 0.000 0.416 97 T N -0.346 114.379 114.554 0.286 0.000 2.845 97 T HA 0.573 4.923 4.350 -0.001 0.000 0.288 97 T C 0.436 175.177 174.700 0.069 0.000 0.980 97 T CA 0.283 62.518 62.100 0.224 0.000 1.071 97 T CB 0.640 69.660 68.868 0.254 0.000 0.941 97 T HN 1.480 nan 8.240 nan 0.000 0.487 98 T N 1.015 115.569 114.554 0.000 0.000 2.930 98 T HA 0.210 4.560 4.350 -0.001 0.000 0.306 98 T C 0.619 175.300 174.700 -0.031 0.000 1.045 98 T CA -0.690 61.323 62.100 -0.144 0.000 1.134 98 T CB -0.065 68.765 68.868 -0.064 0.000 0.961 98 T HN 0.451 nan 8.240 nan 0.000 0.545 99 F N 0.940 120.917 119.950 0.046 0.000 2.699 99 F HA 0.094 4.620 4.527 -0.001 0.000 0.298 99 F C 1.561 177.384 175.800 0.039 0.000 1.154 99 F CA -0.540 57.488 58.000 0.047 0.000 1.457 99 F CB -0.913 38.115 39.000 0.046 0.000 1.106 99 F HN 0.619 nan 8.300 nan 0.000 0.585 100 D N 0.640 121.123 120.400 0.138 0.000 2.502 100 D HA 0.160 4.800 4.640 -0.001 0.000 0.271 100 D C 2.198 178.542 176.300 0.073 0.000 1.228 100 D CA 0.441 54.498 54.000 0.094 0.000 1.032 100 D CB -0.873 39.964 40.800 0.062 0.000 0.925 100 D HN 0.035 nan 8.370 nan 0.000 0.248 101 A N -0.006 122.842 122.820 0.046 0.000 1.927 101 A HA 0.124 4.443 4.320 -0.001 0.000 0.220 101 A C 1.764 179.365 177.584 0.028 0.000 1.185 101 A CA 2.848 54.905 52.037 0.033 0.000 0.639 101 A CB -1.451 17.558 19.000 0.016 0.000 0.820 101 A HN 1.216 nan 8.150 nan 0.000 0.451 102 G N -0.699 108.120 108.800 0.032 0.000 2.470 102 G HA2 -0.094 3.866 3.960 -0.001 0.000 0.286 102 G HA3 -0.094 3.866 3.960 -0.001 0.000 0.286 102 G C -0.352 174.562 174.900 0.023 0.000 1.115 102 G CA 0.488 45.615 45.100 0.046 0.000 1.122 102 G HN 0.945 nan 8.290 nan 0.000 0.522 103 E N 0.311 120.516 120.200 0.008 0.000 2.288 103 E HA 0.713 5.062 4.350 -0.001 0.000 0.268 103 E C 0.571 177.167 176.600 -0.007 0.000 0.885 103 E CA -1.442 54.915 56.400 -0.072 0.000 0.767 103 E CB 1.556 31.180 29.700 -0.127 0.000 1.220 103 E HN 0.489 nan 8.360 nan 0.000 0.427 104 W N 2.251 123.544 121.300 -0.013 0.000 2.578 104 W HA 0.695 5.355 4.660 -0.000 0.000 0.353 104 W C -0.895 175.591 176.519 -0.054 0.000 1.088 104 W CA -0.899 56.423 57.345 -0.038 0.000 1.235 104 W CB 0.694 30.121 29.460 -0.056 0.000 1.362 104 W HN 0.576 nan 8.180 nan 0.000 0.592 105 T N -0.130 114.519 114.554 0.159 0.000 2.900 105 T HA 0.700 5.049 4.350 -0.001 0.000 0.303 105 T C -1.736 172.983 174.700 0.031 0.000 1.142 105 T CA -0.782 61.305 62.100 -0.022 0.000 1.007 105 T CB 2.236 71.050 68.868 -0.090 0.000 1.156 105 T HN 0.666 nan 8.240 nan 0.000 0.490 106 L N 1.426 122.582 121.223 -0.112 0.000 2.472 106 L HA 0.573 4.913 4.340 -0.001 0.000 0.260 106 L C -1.544 175.107 176.870 -0.366 0.000 0.963 106 L CA -0.466 54.299 54.840 -0.126 0.000 0.829 106 L CB 2.103 44.211 42.059 0.082 0.000 1.348 106 L HN 0.893 nan 8.230 nan 0.000 0.408 107 H N 3.412 122.515 119.070 0.054 0.000 2.595 107 H HA 0.591 5.147 4.556 -0.001 0.000 0.313 107 H C -0.651 174.728 175.328 0.085 0.000 1.023 107 H CA -0.255 55.843 56.048 0.082 0.000 1.218 107 H CB 1.850 31.663 29.762 0.086 0.000 1.403 107 H HN 0.733 nan 8.280 nan 0.000 0.477 108 T N 1.608 116.243 114.554 0.135 0.000 2.626 108 T HA 0.472 4.822 4.350 -0.001 0.000 0.299 108 T C -1.143 173.535 174.700 -0.036 0.000 1.181 108 T CA -0.463 61.705 62.100 0.113 0.000 1.053 108 T CB 1.198 70.142 68.868 0.126 0.000 1.566 108 T HN 0.370 nan 8.240 nan 0.000 0.486 109 V N 0.563 120.408 119.914 -0.115 0.000 2.735 109 V HA 0.761 4.881 4.120 -0.001 0.000 0.310 109 V C -0.386 175.553 176.094 -0.258 0.000 1.061 109 V CA -1.072 61.041 62.300 -0.312 0.000 0.913 109 V CB 1.500 32.997 31.823 -0.543 0.000 1.005 109 V HN 0.968 nan 8.190 nan 0.000 0.428 110 K N 5.348 125.578 120.400 -0.283 0.000 2.451 110 K HA 0.320 4.639 4.320 -0.001 0.000 0.280 110 K C -2.254 174.114 176.600 -0.387 0.000 1.020 110 K CA -1.129 54.912 56.287 -0.410 0.000 1.008 110 K CB 0.631 32.824 32.500 -0.513 0.000 0.917 110 K HN 0.731 nan 8.250 nan 0.000 0.478 111 P HA 0.086 nan 4.420 nan 0.000 0.275 111 P C -0.265 176.842 177.300 -0.322 0.000 1.227 111 P CA -0.394 62.502 63.100 -0.341 0.000 0.781 111 P CB 1.181 32.705 31.700 -0.293 0.000 0.906 112 G N 1.812 110.419 108.800 -0.322 0.000 2.572 112 G HA2 0.337 4.296 3.960 -0.001 0.000 0.261 112 G HA3 0.337 4.296 3.960 -0.001 0.000 0.261 112 G C -0.282 174.484 174.900 -0.223 0.000 1.197 112 G CA -0.551 44.399 45.100 -0.250 0.000 0.870 112 G HN 0.364 nan 8.290 nan 0.000 0.548 113 V N 0.233 120.060 119.914 -0.145 0.000 2.715 113 V HA 0.368 4.487 4.120 -0.001 0.000 0.299 113 V C 0.679 176.727 176.094 -0.077 0.000 1.054 113 V CA -0.107 62.142 62.300 -0.084 0.000 1.077 113 V CB 0.894 32.692 31.823 -0.042 0.000 0.972 113 V HN 0.753 nan 8.190 nan 0.000 0.484 114 V N 1.828 121.729 119.914 -0.022 0.000 2.962 114 V HA 0.710 4.830 4.120 -0.001 0.000 0.313 114 V C -0.617 175.519 176.094 0.069 0.000 1.099 114 V CA -1.179 61.134 62.300 0.023 0.000 0.971 114 V CB 2.284 34.142 31.823 0.060 0.000 1.028 114 V HN 0.701 nan 8.190 nan 0.000 0.430 115 N N 3.270 122.005 118.700 0.059 0.000 2.498 115 N HA 0.388 5.128 4.740 -0.001 0.000 0.287 115 N C -0.090 175.452 175.510 0.053 0.000 1.097 115 N CA -0.364 52.716 53.050 0.050 0.000 0.973 115 N CB 0.975 39.481 38.487 0.033 0.000 1.153 115 N HN 1.042 nan 8.380 nan 0.000 0.472 116 N N 0.238 118.960 118.700 0.037 0.000 2.285 116 N HA 0.116 4.855 4.740 -0.001 0.000 0.262 116 N C 0.789 176.307 175.510 0.012 0.000 1.299 116 N CA -0.117 52.943 53.050 0.015 0.000 0.930 116 N CB -0.034 38.451 38.487 -0.003 0.000 1.157 116 N HN 0.422 nan 8.380 nan 0.000 0.532 117 A N -0.574 122.246 122.820 -0.000 0.000 1.972 117 A HA 0.028 4.347 4.320 -0.001 0.000 0.219 117 A C 2.049 179.636 177.584 0.005 0.000 1.169 117 A CA 2.056 54.094 52.037 0.002 0.000 0.635 117 A CB -1.377 17.619 19.000 -0.006 0.000 0.810 117 A HN 0.902 nan 8.150 nan 0.000 0.446 118 A N -1.895 120.927 122.820 0.003 0.000 2.235 118 A HA 0.398 4.717 4.320 -0.001 0.000 0.208 118 A C 1.792 179.380 177.584 0.007 0.000 1.172 118 A CA 1.227 53.267 52.037 0.005 0.000 0.786 118 A CB -0.939 18.063 19.000 0.003 0.000 0.804 118 A HN 1.894 nan 8.150 nan 0.000 0.479 119 G N -1.779 107.028 108.800 0.011 0.000 2.157 119 G HA2 -0.191 3.769 3.960 -0.001 0.000 0.248 119 G HA3 -0.191 3.769 3.960 -0.001 0.000 0.248 119 G C 0.106 175.014 174.900 0.013 0.000 0.979 119 G CA 0.114 45.221 45.100 0.012 0.000 0.650 119 G HN 0.810 nan 8.290 nan 0.000 0.529 120 V N 1.585 121.507 119.914 0.014 0.000 2.465 120 V HA 0.484 4.604 4.120 -0.001 0.000 0.279 120 V C -1.642 174.466 176.094 0.024 0.000 1.045 120 V CA -1.683 60.626 62.300 0.015 0.000 0.938 120 V CB 1.601 33.430 31.823 0.010 0.000 0.986 120 V HN 0.111 nan 8.190 nan 0.000 0.467 121 P HA 0.292 nan 4.420 nan 0.000 0.275 121 P C -0.496 176.842 177.300 0.062 0.000 1.227 121 P CA -0.090 63.034 63.100 0.040 0.000 0.781 121 P CB 0.495 32.212 31.700 0.029 0.000 0.906 122 M N 1.854 121.515 119.600 0.101 0.000 2.423 122 M HA 0.531 5.010 4.480 -0.001 0.000 0.335 122 M C 0.410 176.848 176.300 0.229 0.000 1.177 122 M CA -0.876 54.525 55.300 0.169 0.000 1.038 122 M CB 1.739 34.467 32.600 0.213 0.000 1.641 122 M HN 0.304 nan 8.290 nan 0.000 0.455 123 A N 3.190 126.201 122.820 0.319 0.000 2.445 123 A HA 0.441 4.761 4.320 -0.001 0.000 0.242 123 A C -2.426 175.400 177.584 0.404 0.000 1.075 123 A CA -1.177 51.064 52.037 0.341 0.000 0.777 123 A CB -0.767 18.441 19.000 0.348 0.000 1.013 123 A HN 0.429 nan 8.150 nan 0.000 0.493 124 P HA 0.075 nan 4.420 nan 0.000 0.261 124 P C -0.523 176.851 177.300 0.123 0.000 1.173 124 P CA 1.123 64.265 63.100 0.070 0.000 0.760 124 P CB 0.151 31.865 31.700 0.023 0.000 0.783 125 H N 1.584 120.605 119.070 -0.082 0.000 3.042 125 H HA 0.496 5.052 4.556 -0.001 0.000 0.346 125 H C -1.393 173.793 175.328 -0.237 0.000 1.294 125 H CA -1.027 54.788 56.048 -0.388 0.000 1.141 125 H CB 0.780 30.010 29.762 -0.886 0.000 1.872 125 H HN 0.154 nan 8.280 nan 0.000 0.541 126 I N 2.366 122.806 120.570 -0.217 0.000 2.362 126 I HA 0.169 4.339 4.170 -0.001 0.000 0.289 126 I C -0.287 175.826 176.117 -0.006 0.000 0.994 126 I CA -0.794 60.440 61.300 -0.110 0.000 1.158 126 I CB 1.438 39.350 38.000 -0.147 0.000 1.315 126 I HN 0.372 nan 8.210 nan 0.000 0.451 127 N N 7.654 126.449 118.700 0.158 0.000 2.488 127 N HA 0.509 5.248 4.740 -0.001 0.000 0.274 127 N C -0.671 174.955 175.510 0.192 0.000 1.111 127 N CA 0.009 53.193 53.050 0.223 0.000 0.974 127 N CB 2.163 40.852 38.487 0.337 0.000 1.089 127 N HN 0.460 nan 8.380 nan 0.000 0.465 128 I N 0.728 121.418 120.570 0.201 0.000 2.647 128 I HA 0.185 4.354 4.170 -0.001 0.000 0.295 128 I C -0.306 175.926 176.117 0.192 0.000 1.078 128 I CA -0.584 60.791 61.300 0.125 0.000 1.048 128 I CB 2.087 40.122 38.000 0.058 0.000 1.239 128 I HN 0.238 nan 8.210 nan 0.000 0.421 129 S N 5.623 121.383 115.700 0.101 0.000 2.478 129 S HA 0.615 5.084 4.470 -0.001 0.000 0.312 129 S C -0.826 173.632 174.600 -0.236 0.000 1.094 129 S CA -0.467 57.719 58.200 -0.022 0.000 1.081 129 S CB 1.671 64.918 63.200 0.078 0.000 1.007 129 S HN 0.402 nan 8.310 nan 0.000 0.475 130 L N 3.858 124.845 121.223 -0.392 0.000 2.329 130 L HA 0.821 5.160 4.340 -0.001 0.000 0.279 130 L C -1.796 174.793 176.870 -0.469 0.000 1.014 130 L CA -0.174 54.486 54.840 -0.299 0.000 0.814 130 L CB 0.557 42.520 42.059 -0.159 0.000 1.257 130 L HN 0.535 nan 8.230 nan 0.000 0.424 131 F N 4.012 123.994 119.950 0.054 0.000 2.576 131 F HA 0.943 5.469 4.527 -0.001 0.000 0.313 131 F C 0.206 176.059 175.800 0.088 0.000 1.078 131 F CA -0.030 58.032 58.000 0.103 0.000 0.921 131 F CB 2.178 41.310 39.000 0.220 0.000 1.232 131 F HN 0.823 nan 8.300 nan 0.000 0.459 132 A N 1.740 124.692 122.820 0.219 0.000 2.522 132 A HA 0.578 4.897 4.320 -0.001 0.000 0.291 132 A C -1.270 176.341 177.584 0.046 0.000 1.039 132 A CA -1.201 50.905 52.037 0.114 0.000 0.643 132 A CB 1.186 20.240 19.000 0.090 0.000 1.310 132 A HN 0.883 nan 8.150 nan 0.000 0.436 133 R N 0.390 120.891 120.500 0.001 0.000 2.537 133 R HA 0.475 4.814 4.340 -0.001 0.000 0.280 133 R C 0.869 177.158 176.300 -0.019 0.000 1.058 133 R CA 0.956 57.035 56.100 -0.036 0.000 1.057 133 R CB 0.384 30.635 30.300 -0.083 0.000 0.973 133 R HN 2.572 nan 8.270 nan 0.000 0.438 134 G N 2.858 111.644 108.800 -0.023 0.000 2.195 134 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.246 134 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.246 134 G C 0.070 174.952 174.900 -0.030 0.000 0.984 134 G CA 0.101 45.188 45.100 -0.022 0.000 0.633 134 G HN 0.585 nan 8.290 nan 0.000 0.525 135 I N 1.983 122.536 120.570 -0.028 0.000 2.359 135 I HA 0.244 4.414 4.170 -0.001 0.000 0.284 135 I C 0.910 177.010 176.117 -0.029 0.000 1.018 135 I CA -0.953 60.314 61.300 -0.055 0.000 1.173 135 I CB 1.176 39.134 38.000 -0.070 0.000 1.326 135 I HN -0.046 nan 8.210 nan 0.000 0.462 136 N N 5.493 124.167 118.700 -0.044 0.000 2.188 136 N HA 0.030 4.770 4.740 -0.001 0.000 0.184 136 N C 0.361 175.866 175.510 -0.008 0.000 1.018 136 N CA 1.308 54.344 53.050 -0.023 0.000 0.858 136 N CB 0.758 39.226 38.487 -0.031 0.000 0.989 136 N HN 0.515 nan 8.380 nan 0.000 0.426 137 I N 1.569 122.102 120.570 -0.061 0.000 2.582 137 I HA 0.087 4.257 4.170 -0.001 0.000 0.292 137 I C -0.373 175.604 176.117 -0.233 0.000 1.066 137 I CA -0.915 60.331 61.300 -0.089 0.000 1.053 137 I CB 1.622 39.534 38.000 -0.145 0.000 1.241 137 I HN 0.130 nan 8.210 nan 0.000 0.421 138 H N 6.653 125.535 119.070 -0.314 0.000 2.871 138 H HA 0.219 4.774 4.556 -0.001 0.000 0.355 138 H C -1.273 173.651 175.328 -0.674 0.000 1.092 138 H CA -0.280 55.374 56.048 -0.656 0.000 1.420 138 H CB 0.482 29.445 29.762 -1.331 0.000 1.400 138 H HN 0.457 nan 8.280 nan 0.000 0.604 139 L N 3.346 124.171 121.223 -0.664 0.000 2.312 139 L HA 0.208 4.547 4.340 -0.001 0.000 0.281 139 L C 0.412 177.047 176.870 -0.392 0.000 1.070 139 L CA -0.563 53.879 54.840 -0.663 0.000 0.805 139 L CB 0.770 42.222 42.059 -1.012 0.000 1.174 139 L HN 0.563 nan 8.230 nan 0.000 0.434 140 H N 1.465 120.530 119.070 -0.008 0.000 2.459 140 H HA 0.463 5.019 4.556 -0.001 0.000 0.332 140 H C -0.394 175.236 175.328 0.503 0.000 1.094 140 H CA -0.157 56.041 56.048 0.249 0.000 1.224 140 H CB 2.210 32.136 29.762 0.273 0.000 1.449 140 H HN 0.509 nan 8.280 nan 0.000 0.484 141 T N 2.233 117.161 114.554 0.623 0.000 2.787 141 T HA 0.524 4.874 4.350 -0.001 0.000 0.297 141 T C -0.769 174.226 174.700 0.493 0.000 1.221 141 T CA -0.744 61.675 62.100 0.532 0.000 1.006 141 T CB 1.936 71.026 68.868 0.370 0.000 1.328 141 T HN 0.593 nan 8.240 nan 0.000 0.509 142 R N 1.008 121.774 120.500 0.444 0.000 2.750 142 R HA 0.650 4.990 4.340 -0.001 0.000 0.281 142 R C -1.300 174.901 176.300 -0.165 0.000 0.972 142 R CA -0.826 55.360 56.100 0.142 0.000 0.912 142 R CB 2.035 32.381 30.300 0.075 0.000 1.187 142 R HN 0.508 nan 8.270 nan 0.000 0.464 143 L N 3.205 124.107 121.223 -0.535 0.000 2.305 143 L HA 0.499 4.839 4.340 -0.001 0.000 0.284 143 L C -1.541 174.793 176.870 -0.894 0.000 1.013 143 L CA -0.533 53.705 54.840 -1.004 0.000 0.819 143 L CB 0.595 41.965 42.059 -1.148 0.000 1.227 143 L HN 0.581 nan 8.230 nan 0.000 0.417 144 Y N 3.582 123.530 120.300 -0.587 0.000 2.528 144 Y HA 0.530 5.079 4.550 -0.001 0.000 0.335 144 Y C -0.610 174.949 175.900 -0.568 0.000 1.093 144 Y CA -0.408 57.439 58.100 -0.423 0.000 1.134 144 Y CB 1.794 40.195 38.460 -0.098 0.000 1.253 144 Y HN 0.362 nan 8.280 nan 0.000 0.478 145 F N 1.208 121.176 119.950 0.031 0.000 2.436 145 F HA 0.205 4.732 4.527 -0.001 0.000 0.340 145 F C 1.094 176.940 175.800 0.077 0.000 1.113 145 F CA -1.157 56.797 58.000 -0.077 0.000 1.022 145 F CB 0.967 39.772 39.000 -0.324 0.000 1.128 145 F HN 0.582 nan 8.300 nan 0.000 0.466 146 D N 0.550 121.134 120.400 0.307 0.000 2.263 146 D HA -0.219 4.420 4.640 -0.001 0.000 0.208 146 D C 0.773 177.198 176.300 0.209 0.000 0.971 146 D CA 1.227 55.366 54.000 0.231 0.000 0.867 146 D CB -0.577 40.347 40.800 0.206 0.000 0.929 146 D HN 0.611 nan 8.370 nan 0.000 0.492 147 D N -0.340 120.218 120.400 0.264 0.000 2.434 147 D HA -0.003 4.637 4.640 -0.001 0.000 0.232 147 D C 0.191 176.568 176.300 0.129 0.000 1.166 147 D CA -0.142 53.966 54.000 0.180 0.000 0.830 147 D CB -0.118 40.800 40.800 0.197 0.000 0.960 147 D HN 0.136 nan 8.370 nan 0.000 0.497 148 E N -0.147 120.134 120.200 0.136 0.000 3.191 148 E HA 0.261 4.610 4.350 -0.001 0.000 0.192 148 E C 1.182 177.832 176.600 0.083 0.000 0.972 148 E CA -0.130 56.332 56.400 0.102 0.000 1.266 148 E CB 0.882 30.665 29.700 0.138 0.000 1.076 148 E HN 0.281 nan 8.360 nan 0.000 0.462 149 A N 0.970 123.832 122.820 0.070 0.000 1.940 149 A HA -0.329 3.991 4.320 -0.001 0.000 0.221 149 A C 2.155 179.755 177.584 0.026 0.000 1.190 149 A CA 1.830 53.893 52.037 0.043 0.000 0.647 149 A CB -0.332 18.692 19.000 0.039 0.000 0.821 149 A HN 0.252 nan 8.150 nan 0.000 0.457 150 Q N -1.150 118.666 119.800 0.027 0.000 2.061 150 Q HA -0.148 4.192 4.340 -0.001 0.000 0.204 150 Q C 2.487 178.497 176.000 0.016 0.000 0.984 150 Q CA 1.708 57.521 55.803 0.017 0.000 0.846 150 Q CB -0.372 28.375 28.738 0.015 0.000 0.902 150 Q HN 0.725 nan 8.270 nan 0.000 0.421 151 A N 1.130 123.968 122.820 0.029 0.000 1.873 151 A HA -0.204 4.115 4.320 -0.001 0.000 0.215 151 A C 1.715 179.313 177.584 0.022 0.000 1.186 151 A CA 1.526 53.586 52.037 0.038 0.000 0.616 151 A CB -0.571 18.468 19.000 0.065 0.000 0.823 151 A HN 0.336 nan 8.150 nan 0.000 0.442 152 N N 0.912 119.619 118.700 0.013 0.000 2.094 152 N HA -0.166 4.574 4.740 -0.001 0.000 0.191 152 N C 1.770 177.223 175.510 -0.094 0.000 1.023 152 N CA 1.709 54.713 53.050 -0.078 0.000 0.857 152 N CB -0.657 37.778 38.487 -0.086 0.000 1.013 152 N HN 0.491 nan 8.380 nan 0.000 0.426 153 A N 0.923 123.717 122.820 -0.044 0.000 1.972 153 A HA -0.075 4.245 4.320 -0.001 0.000 0.219 153 A C 1.871 179.434 177.584 -0.035 0.000 1.169 153 A CA 1.245 53.258 52.037 -0.039 0.000 0.635 153 A CB -0.047 18.942 19.000 -0.019 0.000 0.810 153 A HN 0.059 nan 8.150 nan 0.000 0.446 154 K N -0.859 119.527 120.400 -0.024 0.000 2.404 154 K HA 0.095 4.415 4.320 -0.001 0.000 0.194 154 K C 0.373 176.964 176.600 -0.015 0.000 1.023 154 K CA -0.114 56.164 56.287 -0.014 0.000 1.094 154 K CB -1.142 31.358 32.500 -0.000 0.000 0.841 154 K HN 0.439 nan 8.250 nan 0.000 0.523 155 C N 4.692 123.971 119.300 -0.034 0.000 2.638 155 C HA 0.078 4.537 4.460 -0.001 0.000 0.410 155 C C -0.651 174.321 174.990 -0.029 0.000 1.404 155 C CA -1.552 57.451 59.018 -0.025 0.000 1.651 155 C CB 0.342 28.040 27.740 -0.069 0.000 2.495 155 C HN 0.297 nan 8.230 nan 0.000 0.606 156 P HA -0.099 nan 4.420 nan 0.000 0.220 156 P C 1.449 178.735 177.300 -0.022 0.000 1.148 156 P CA 1.477 64.570 63.100 -0.013 0.000 0.803 156 P CB 0.083 31.778 31.700 -0.007 0.000 0.782 157 V N -0.169 119.725 119.914 -0.033 0.000 2.331 157 V HA -0.137 3.982 4.120 -0.001 0.000 0.242 157 V C 2.624 178.723 176.094 0.008 0.000 1.034 157 V CA 1.080 63.349 62.300 -0.051 0.000 1.027 157 V CB -1.236 30.501 31.823 -0.145 0.000 0.667 157 V HN -0.007 nan 8.190 nan 0.000 0.457 158 L N 0.864 122.060 121.223 -0.044 0.000 2.131 158 L HA -0.105 4.235 4.340 -0.001 0.000 0.210 158 L C 2.106 178.955 176.870 -0.036 0.000 1.092 158 L CA 1.748 56.535 54.840 -0.089 0.000 0.759 158 L CB -0.978 40.865 42.059 -0.359 0.000 0.903 158 L HN 0.360 nan 8.230 nan 0.000 0.435 159 N N -0.859 117.822 118.700 -0.033 0.000 2.459 159 N HA -0.078 4.662 4.740 -0.001 0.000 0.181 159 N C 1.742 177.258 175.510 0.011 0.000 1.046 159 N CA 0.737 53.779 53.050 -0.014 0.000 0.904 159 N CB 0.042 38.517 38.487 -0.019 0.000 0.964 159 N HN 0.399 nan 8.380 nan 0.000 0.444 160 L N 0.889 122.132 121.223 0.033 0.000 2.395 160 L HA 0.103 4.443 4.340 -0.001 0.000 0.218 160 L C 0.674 177.586 176.870 0.070 0.000 1.130 160 L CA 0.268 55.140 54.840 0.054 0.000 0.826 160 L CB -0.039 42.060 42.059 0.067 0.000 0.941 160 L HN 0.016 nan 8.230 nan 0.000 0.451 161 I N 0.466 121.082 120.570 0.076 0.000 2.494 161 I HA -0.076 4.094 4.170 -0.001 0.000 0.289 161 I C 1.423 177.554 176.117 0.023 0.000 1.106 161 I CA 0.114 61.448 61.300 0.056 0.000 1.369 161 I CB 0.675 38.703 38.000 0.047 0.000 1.410 161 I HN 0.208 nan 8.210 nan 0.000 0.523 162 E N 4.325 124.537 120.200 0.020 0.000 2.048 162 E HA -0.216 4.133 4.350 -0.001 0.000 0.202 162 E C 0.326 176.926 176.600 0.000 0.000 1.021 162 E CA 1.354 57.760 56.400 0.010 0.000 0.825 162 E CB 0.166 29.872 29.700 0.009 0.000 0.756 162 E HN 0.571 nan 8.360 nan 0.000 0.454 163 Q N -0.227 119.570 119.800 -0.006 0.000 2.303 163 Q HA 0.133 4.473 4.340 -0.001 0.000 0.257 163 Q C -1.979 174.011 176.000 -0.016 0.000 0.941 163 Q CA -1.836 53.959 55.803 -0.012 0.000 0.931 163 Q CB 1.203 29.931 28.738 -0.016 0.000 1.215 163 Q HN 0.045 nan 8.270 nan 0.000 0.437 164 P HA -0.210 nan 4.420 nan 0.000 0.217 164 P C 0.687 177.974 177.300 -0.022 0.000 1.148 164 P CA 1.443 64.531 63.100 -0.019 0.000 0.828 164 P CB 0.487 32.178 31.700 -0.016 0.000 0.783 165 Q N -0.889 118.898 119.800 -0.022 0.000 2.224 165 Q HA -0.062 4.278 4.340 -0.001 0.000 0.203 165 Q C 2.055 178.035 176.000 -0.033 0.000 0.970 165 Q CA 1.172 56.960 55.803 -0.025 0.000 0.865 165 Q CB -0.647 28.076 28.738 -0.025 0.000 0.922 165 Q HN 0.316 nan 8.270 nan 0.000 0.445 166 R N 0.164 120.641 120.500 -0.038 0.000 2.193 166 R HA 0.083 4.422 4.340 -0.001 0.000 0.213 166 R C 1.960 178.229 176.300 -0.051 0.000 1.055 166 R CA 0.597 56.664 56.100 -0.056 0.000 0.995 166 R CB -0.010 30.252 30.300 -0.064 0.000 0.893 166 R HN 0.217 nan 8.270 nan 0.000 0.459 167 R N 0.826 121.305 120.500 -0.034 0.000 2.115 167 R HA -0.089 4.251 4.340 -0.001 0.000 0.230 167 R C 1.789 178.082 176.300 -0.013 0.000 1.111 167 R CA 1.048 57.130 56.100 -0.029 0.000 0.976 167 R CB -0.046 30.226 30.300 -0.047 0.000 0.870 167 R HN 0.290 nan 8.270 nan 0.000 0.445 168 E N -0.121 120.072 120.200 -0.011 0.000 2.204 168 E HA -0.162 4.188 4.350 -0.001 0.000 0.195 168 E C 1.881 178.501 176.600 0.033 0.000 0.990 168 E CA 1.668 58.075 56.400 0.011 0.000 0.821 168 E CB 0.000 29.700 29.700 -0.000 0.000 0.750 168 E HN 0.452 nan 8.360 nan 0.000 0.477 169 T N -0.828 113.727 114.554 0.003 0.000 2.881 169 T HA -0.099 4.251 4.350 -0.001 0.000 0.270 169 T C 1.682 176.441 174.700 0.097 0.000 1.068 169 T CA 0.700 62.790 62.100 -0.017 0.000 1.131 169 T CB -0.140 68.663 68.868 -0.107 0.000 0.871 169 T HN 0.106 nan 8.240 nan 0.000 0.479 170 L N -0.034 121.296 121.223 0.180 0.000 2.591 170 L HA 0.410 4.750 4.340 -0.001 0.000 0.228 170 L C 0.187 177.291 176.870 0.390 0.000 1.133 170 L CA -0.028 55.041 54.840 0.382 0.000 0.880 170 L CB -0.189 42.066 42.059 0.327 0.000 1.033 170 L HN 0.288 nan 8.230 nan 0.000 0.450 171 I N 0.483 121.224 120.570 0.285 0.000 2.321 171 I HA 0.278 4.447 4.170 -0.001 0.000 0.291 171 I C 0.615 176.885 176.117 0.255 0.000 0.998 171 I CA -0.126 61.296 61.300 0.204 0.000 1.227 171 I CB 1.472 39.552 38.000 0.133 0.000 1.368 171 I HN -0.085 nan 8.210 nan 0.000 0.466 172 A N 5.093 128.003 122.820 0.151 0.000 2.354 172 A HA 0.697 5.016 4.320 -0.001 0.000 0.269 172 A C 0.268 178.030 177.584 0.297 0.000 1.109 172 A CA -0.549 51.629 52.037 0.234 0.000 0.800 172 A CB 0.299 19.308 19.000 0.014 0.000 1.045 172 A HN 0.702 nan 8.150 nan 0.000 0.489 173 K N 2.558 123.130 120.400 0.286 0.000 2.253 173 K HA 0.438 4.758 4.320 -0.001 0.000 0.277 173 K C 0.170 176.902 176.600 0.219 0.000 1.053 173 K CA -0.570 55.854 56.287 0.228 0.000 0.892 173 K CB 0.423 33.002 32.500 0.133 0.000 1.102 173 K HN 0.905 nan 8.250 nan 0.000 0.469 174 R N 1.615 122.228 120.500 0.189 0.000 2.537 174 R HA 0.389 4.729 4.340 -0.001 0.000 0.280 174 R C 0.104 176.315 176.300 -0.148 0.000 1.058 174 R CA 0.524 56.510 56.100 -0.190 0.000 1.057 174 R CB -0.211 29.925 30.300 -0.274 0.000 0.973 174 R HN 0.989 nan 8.270 nan 0.000 0.438 175 C N 0.818 119.986 119.300 -0.220 0.000 3.236 175 C HA 0.710 5.169 4.460 -0.001 0.000 0.376 175 C C -0.834 174.067 174.990 -0.148 0.000 2.349 175 C CA -0.957 57.985 59.018 -0.126 0.000 1.235 175 C CB 1.371 29.071 27.740 -0.066 0.000 2.754 175 C HN 0.913 nan 8.230 nan 0.000 0.443 176 E N -0.307 119.840 120.200 -0.090 0.000 2.308 176 E HA 0.686 5.035 4.350 -0.001 0.000 0.275 176 E C -1.970 174.603 176.600 -0.045 0.000 0.890 176 E CA -0.419 55.937 56.400 -0.073 0.000 0.754 176 E CB 2.292 31.957 29.700 -0.057 0.000 1.207 176 E HN 0.640 nan 8.360 nan 0.000 0.426 177 V N 4.694 124.588 119.914 -0.033 0.000 2.444 177 V HA 0.230 4.350 4.120 -0.001 0.000 0.294 177 V C -0.682 175.411 176.094 -0.002 0.000 1.022 177 V CA -0.624 61.666 62.300 -0.016 0.000 0.850 177 V CB 1.660 33.474 31.823 -0.015 0.000 0.992 177 V HN 0.980 nan 8.190 nan 0.000 0.426 178 D N 3.990 124.389 120.400 -0.002 0.000 2.708 178 D HA -0.223 4.417 4.640 -0.001 0.000 0.236 178 D C 1.262 177.562 176.300 0.000 0.000 1.146 178 D CA 1.222 55.224 54.000 0.003 0.000 0.662 178 D CB -1.119 39.689 40.800 0.013 0.000 1.059 178 D HN 1.443 nan 8.370 nan 0.000 0.428 179 G N -0.134 108.661 108.800 -0.008 0.000 2.189 179 G HA2 -0.398 3.561 3.960 -0.001 0.000 0.267 179 G HA3 -0.398 3.561 3.960 -0.001 0.000 0.267 179 G C 0.322 175.215 174.900 -0.012 0.000 0.975 179 G CA 1.176 46.269 45.100 -0.012 0.000 0.644 179 G HN 0.743 nan 8.290 nan 0.000 0.537 180 K N 1.094 121.490 120.400 -0.006 0.000 2.110 180 K HA 0.623 4.942 4.320 -0.001 0.000 0.263 180 K C 0.456 177.042 176.600 -0.024 0.000 0.975 180 K CA -0.033 56.256 56.287 0.003 0.000 0.895 180 K CB 0.752 33.272 32.500 0.033 0.000 1.060 180 K HN 0.033 nan 8.250 nan 0.000 0.448 181 T N 2.327 116.864 114.554 -0.028 0.000 2.834 181 T HA 0.474 4.824 4.350 -0.001 0.000 0.298 181 T C -0.307 174.340 174.700 -0.089 0.000 0.966 181 T CA -0.268 61.775 62.100 -0.095 0.000 1.141 181 T CB 0.825 69.646 68.868 -0.079 0.000 0.905 181 T HN 0.664 nan 8.240 nan 0.000 0.535 182 A N 3.019 125.724 122.820 -0.192 0.000 2.485 182 A HA 0.850 5.169 4.320 -0.001 0.000 0.292 182 A C -1.788 175.646 177.584 -0.249 0.000 1.147 182 A CA -0.971 51.004 52.037 -0.103 0.000 0.750 182 A CB 1.400 20.365 19.000 -0.058 0.000 1.331 182 A HN 0.765 nan 8.150 nan 0.000 0.419 183 Y N -0.381 119.954 120.300 0.057 0.000 2.433 183 Y HA 0.569 5.119 4.550 -0.001 0.000 0.337 183 Y C 0.093 176.020 175.900 0.044 0.000 1.026 183 Y CA -0.438 57.718 58.100 0.094 0.000 1.037 183 Y CB 2.037 40.611 38.460 0.190 0.000 1.245 183 Y HN 0.814 nan 8.280 nan 0.000 0.443 184 R N 3.358 123.974 120.500 0.192 0.000 2.346 184 R HA 0.597 4.937 4.340 -0.001 0.000 0.311 184 R C -2.022 174.420 176.300 0.238 0.000 0.983 184 R CA -0.477 55.684 56.100 0.101 0.000 0.880 184 R CB 0.739 31.059 30.300 0.034 0.000 1.100 184 R HN 0.651 nan 8.270 nan 0.000 0.453 185 F N 4.559 124.528 119.950 0.032 0.000 2.716 185 F HA 0.352 4.878 4.527 -0.001 0.000 0.354 185 F C -1.379 174.545 175.800 0.206 0.000 1.168 185 F CA -0.905 57.177 58.000 0.137 0.000 1.045 185 F CB 1.165 40.281 39.000 0.194 0.000 1.311 185 F HN 0.535 nan 8.300 nan 0.000 0.477 186 D N 6.392 126.710 120.400 -0.138 0.000 2.175 186 D HA 0.449 5.089 4.640 -0.001 0.000 0.248 186 D C -0.095 176.026 176.300 -0.298 0.000 1.047 186 D CA 0.100 54.067 54.000 -0.055 0.000 0.883 186 D CB 2.430 43.300 40.800 0.117 0.000 1.180 186 D HN 0.418 nan 8.370 nan 0.000 0.438 187 I N 1.814 122.341 120.570 -0.072 0.000 2.404 187 I HA 0.315 4.485 4.170 -0.001 0.000 0.293 187 I C 0.333 176.516 176.117 0.110 0.000 0.992 187 I CA -0.738 60.513 61.300 -0.081 0.000 1.149 187 I CB 1.361 39.396 38.000 0.058 0.000 1.315 187 I HN -0.035 nan 8.210 nan 0.000 0.446 188 R N 6.556 127.095 120.500 0.065 0.000 2.310 188 R HA 0.431 4.770 4.340 -0.001 0.000 0.316 188 R C 0.549 176.944 176.300 0.158 0.000 1.004 188 R CA -0.474 55.694 56.100 0.112 0.000 0.900 188 R CB 1.454 31.755 30.300 0.001 0.000 1.152 188 R HN 0.678 nan 8.270 nan 0.000 0.513 189 I N 0.613 121.309 120.570 0.210 0.000 2.226 189 I HA -0.225 3.945 4.170 -0.001 0.000 0.245 189 I C 1.074 177.313 176.117 0.202 0.000 1.100 189 I CA 1.501 62.956 61.300 0.257 0.000 1.374 189 I CB 0.069 38.132 38.000 0.106 0.000 1.057 189 I HN 0.483 nan 8.210 nan 0.000 0.413 190 Q N -0.312 119.556 119.800 0.114 0.000 2.416 190 Q HA 0.483 4.823 4.340 -0.001 0.000 0.281 190 Q C -0.285 175.734 176.000 0.031 0.000 1.067 190 Q CA 0.063 55.907 55.803 0.067 0.000 0.809 190 Q CB 2.352 31.118 28.738 0.046 0.000 1.418 190 Q HN 0.313 nan 8.270 nan 0.000 0.411 191 G N 2.000 110.807 108.800 0.012 0.000 2.527 191 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.227 191 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.227 191 G C -0.742 174.141 174.900 -0.028 0.000 1.291 191 G CA -0.138 44.955 45.100 -0.011 0.000 0.904 191 G HN 0.723 nan 8.290 nan 0.000 0.577 192 E N 1.603 121.778 120.200 -0.041 0.000 2.752 192 E HA 0.336 4.686 4.350 -0.001 0.000 0.241 192 E C 1.358 177.917 176.600 -0.067 0.000 1.016 192 E CA 1.388 57.755 56.400 -0.054 0.000 0.952 192 E CB -0.711 28.951 29.700 -0.063 0.000 0.921 192 E HN 2.344 nan 8.360 nan 0.000 0.515 193 G N 4.083 112.843 108.800 -0.066 0.000 2.198 193 G HA2 -0.347 3.613 3.960 -0.001 0.000 0.257 193 G HA3 -0.347 3.613 3.960 -0.001 0.000 0.257 193 G C 0.054 174.900 174.900 -0.091 0.000 1.042 193 G CA 0.444 45.497 45.100 -0.079 0.000 0.791 193 G HN 0.675 nan 8.290 nan 0.000 0.502 194 E N 0.840 120.994 120.200 -0.077 0.000 2.480 194 E HA 0.286 4.635 4.350 -0.001 0.000 0.258 194 E C 0.812 177.302 176.600 -0.183 0.000 0.984 194 E CA 0.293 56.647 56.400 -0.076 0.000 0.930 194 E CB 0.269 29.946 29.700 -0.037 0.000 0.936 194 E HN 0.261 nan 8.360 nan 0.000 0.466 195 T N 3.127 117.507 114.554 -0.290 0.000 2.930 195 T HA 0.066 4.416 4.350 -0.001 0.000 0.306 195 T C -0.014 174.171 174.700 -0.858 0.000 1.045 195 T CA -0.670 61.106 62.100 -0.540 0.000 1.134 195 T CB 0.936 69.415 68.868 -0.650 0.000 0.961 195 T HN 0.264 nan 8.240 nan 0.000 0.545 196 V N 3.766 123.284 119.914 -0.660 0.000 2.655 196 V HA 0.222 4.341 4.120 -0.001 0.000 0.300 196 V C -0.337 175.142 176.094 -1.024 0.000 1.044 196 V CA 0.267 62.167 62.300 -0.666 0.000 1.095 196 V CB -0.282 31.223 31.823 -0.530 0.000 0.952 196 V HN 0.621 nan 8.190 nan 0.000 0.485 197 F N 4.342 124.063 119.950 -0.382 0.000 2.540 197 F HA 0.677 5.204 4.527 -0.000 0.000 0.317 197 F C -0.232 175.416 175.800 -0.254 0.000 1.104 197 F CA -1.043 56.797 58.000 -0.267 0.000 0.913 197 F CB 1.497 40.425 39.000 -0.121 0.000 1.170 197 F HN 0.251 nan 8.300 nan 0.000 0.450 198 F N 0.835 120.979 119.950 0.324 0.000 2.440 198 F HA 0.490 5.016 4.527 -0.001 0.000 0.328 198 F C -0.103 175.771 175.800 0.124 0.000 1.070 198 F CA -0.914 57.227 58.000 0.235 0.000 1.011 198 F CB 1.137 40.327 39.000 0.317 0.000 1.226 198 F HN 0.268 nan 8.300 nan 0.000 0.491 199 D N 1.124 121.693 120.400 0.281 0.000 2.629 199 D HA 0.529 5.169 4.640 -0.001 0.000 0.250 199 D C -1.239 175.086 176.300 0.042 0.000 1.126 199 D CA -0.246 53.763 54.000 0.016 0.000 0.852 199 D CB 0.979 41.805 40.800 0.042 0.000 1.335 199 D HN 0.272 nan 8.370 nan 0.000 0.518 200 F N 0.000 119.935 119.950 -0.025 0.000 2.286 200 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 200 F CA 0.000 57.959 58.000 -0.067 0.000 1.383 200 F CB 0.000 38.922 39.000 -0.131 0.000 1.145 200 F HN 0.000 nan 8.300 nan 0.000 0.574