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 1h6r_1_C DATA FIRST_RESID 2 DATA SEQUENCE SKGEELFTGV VPILVELDGD VNGHKFSVSG EGEGDATYGK LTLKFIVTTG DATA SEQUENCE KLPVPWPTLV TTFXXXLQCF ARYPDHMKRH DFFKSAMPEG YVQERTIFFK DATA SEQUENCE DDGNYKTRAE VKFEGDTLVN RIELKGIDFK EDGNILGHKL EYNYNSHcVY DATA SEQUENCE IVADKQKNGI KVNFKIRHNI EDGSVQLADH YQQNTPIGDG PVLLPDNHYL DATA SEQUENCE cYQSALSKDP NEKRDHMVLL EFVTAAGITH G 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.530 174.600 -0.117 0.000 1.055 2 S CA 0.000 58.134 58.200 -0.110 0.000 1.107 2 S CB 0.000 63.121 63.200 -0.132 0.000 0.593 3 K N 0.248 120.598 120.400 -0.083 0.000 2.477 3 K HA 0.753 5.073 4.320 0.001 0.000 0.255 3 K C 0.598 177.183 176.600 -0.026 0.000 0.952 3 K CA 0.639 56.892 56.287 -0.057 0.000 0.826 3 K CB 1.201 33.677 32.500 -0.041 0.000 1.331 3 K HN 1.156 nan 8.250 nan 0.000 0.437 4 G N 2.633 111.442 108.800 0.015 0.000 2.582 4 G HA2 -0.428 3.532 3.960 0.001 0.000 0.288 4 G HA3 -0.428 3.532 3.960 0.001 0.000 0.288 4 G C 0.773 175.767 174.900 0.156 0.000 1.247 4 G CA 0.820 45.955 45.100 0.059 0.000 0.972 4 G HN 0.886 nan 8.290 nan 0.000 0.557 5 E N 0.088 120.344 120.200 0.094 0.000 2.219 5 E HA -0.202 4.148 4.350 0.001 0.000 0.198 5 E C 1.955 178.668 176.600 0.188 0.000 0.998 5 E CA 1.914 58.404 56.400 0.151 0.000 0.818 5 E CB -0.197 29.517 29.700 0.022 0.000 0.741 5 E HN 0.540 nan 8.360 nan 0.000 0.477 6 E N 1.476 121.723 120.200 0.078 0.000 2.209 6 E HA -0.129 4.221 4.350 0.001 0.000 0.196 6 E C 1.901 178.490 176.600 -0.020 0.000 0.993 6 E CA 0.926 57.341 56.400 0.025 0.000 0.819 6 E CB -0.296 29.391 29.700 -0.021 0.000 0.745 6 E HN 0.477 nan 8.360 nan 0.000 0.477 7 L N -0.649 120.529 121.223 -0.075 0.000 2.551 7 L HA -0.013 4.328 4.340 0.001 0.000 0.228 7 L C 0.770 177.386 176.870 -0.424 0.000 1.153 7 L CA 0.355 54.962 54.840 -0.390 0.000 0.851 7 L CB -0.124 41.463 42.059 -0.786 0.000 0.959 7 L HN 0.110 nan 8.230 nan 0.000 0.451 8 F N -1.631 118.342 119.950 0.039 0.000 2.668 8 F HA 0.064 4.592 4.527 0.001 0.000 0.301 8 F C 2.146 178.009 175.800 0.106 0.000 1.106 8 F CA 0.069 58.139 58.000 0.117 0.000 1.289 8 F CB -0.248 38.789 39.000 0.062 0.000 1.006 8 F HN -0.017 nan 8.300 nan 0.000 0.535 9 T N -2.744 111.913 114.554 0.171 0.000 3.072 9 T HA 0.264 4.615 4.350 0.001 0.000 0.266 9 T C 1.164 175.936 174.700 0.120 0.000 1.127 9 T CA 0.780 62.955 62.100 0.126 0.000 1.107 9 T CB -0.139 68.770 68.868 0.068 0.000 0.910 9 T HN 0.220 nan 8.240 nan 0.000 0.513 10 G N 0.309 109.187 108.800 0.130 0.000 3.251 10 G HA2 0.564 4.525 3.960 0.001 0.000 0.248 10 G HA3 0.564 4.525 3.960 0.001 0.000 0.248 10 G C -1.225 173.778 174.900 0.170 0.000 1.320 10 G CA -0.753 44.424 45.100 0.128 0.000 0.982 10 G HN 0.182 nan 8.290 nan 0.000 0.575 11 V N 0.364 120.357 119.914 0.132 0.000 2.488 11 V HA 0.374 4.495 4.120 0.001 0.000 0.277 11 V C -0.108 176.052 176.094 0.110 0.000 1.046 11 V CA -0.244 62.126 62.300 0.117 0.000 0.986 11 V CB 1.033 32.895 31.823 0.065 0.000 0.989 11 V HN 0.371 nan 8.190 nan 0.000 0.475 12 V N 8.102 128.101 119.914 0.141 0.000 2.409 12 V HA 0.381 4.501 4.120 0.001 0.000 0.291 12 V C -2.317 173.810 176.094 0.054 0.000 1.020 12 V CA -2.016 60.386 62.300 0.169 0.000 0.848 12 V CB 1.942 34.008 31.823 0.405 0.000 0.990 12 V HN 0.735 nan 8.190 nan 0.000 0.430 13 P HA 0.387 nan 4.420 nan 0.000 0.271 13 P C -0.762 176.524 177.300 -0.025 0.000 1.218 13 P CA 0.035 63.123 63.100 -0.020 0.000 0.780 13 P CB 0.704 32.401 31.700 -0.004 0.000 0.901 14 I N 2.282 122.801 120.570 -0.084 0.000 2.608 14 I HA 0.439 4.609 4.170 0.001 0.000 0.295 14 I C -0.622 175.448 176.117 -0.078 0.000 1.049 14 I CA -1.010 60.247 61.300 -0.072 0.000 1.063 14 I CB 1.981 39.905 38.000 -0.125 0.000 1.248 14 I HN 0.139 nan 8.210 nan 0.000 0.424 15 L N 7.349 128.546 121.223 -0.043 0.000 2.362 15 L HA 0.716 5.057 4.340 0.001 0.000 0.275 15 L C -1.255 175.618 176.870 0.006 0.000 0.998 15 L CA -0.415 54.403 54.840 -0.037 0.000 0.820 15 L CB 1.850 43.897 42.059 -0.021 0.000 1.270 15 L HN 0.322 nan 8.230 nan 0.000 0.415 16 V N 4.188 124.114 119.914 0.021 0.000 2.604 16 V HA 0.671 4.792 4.120 0.001 0.000 0.305 16 V C -0.744 175.432 176.094 0.137 0.000 1.043 16 V CA -0.619 61.756 62.300 0.125 0.000 0.888 16 V CB 1.835 33.812 31.823 0.256 0.000 0.995 16 V HN 0.727 nan 8.190 nan 0.000 0.429 17 E N 4.051 124.344 120.200 0.155 0.000 2.246 17 E HA 0.560 4.911 4.350 0.001 0.000 0.266 17 E C -1.399 175.302 176.600 0.169 0.000 0.880 17 E CA -0.532 55.953 56.400 0.142 0.000 0.762 17 E CB 3.219 32.968 29.700 0.081 0.000 1.180 17 E HN 0.603 nan 8.360 nan 0.000 0.416 18 L N 2.465 123.804 121.223 0.194 0.000 2.381 18 L HA 0.474 4.814 4.340 0.001 0.000 0.274 18 L C -1.285 175.580 176.870 -0.009 0.000 0.988 18 L CA -0.561 54.364 54.840 0.141 0.000 0.824 18 L CB 1.505 43.744 42.059 0.300 0.000 1.263 18 L HN 0.242 nan 8.230 nan 0.000 0.410 19 D N 4.071 124.408 120.400 -0.106 0.000 2.303 19 D HA 0.612 5.252 4.640 0.001 0.000 0.236 19 D C -0.257 175.803 176.300 -0.401 0.000 1.068 19 D CA 0.025 53.892 54.000 -0.221 0.000 0.830 19 D CB 2.172 42.894 40.800 -0.131 0.000 1.109 19 D HN 0.738 nan 8.370 nan 0.000 0.496 20 G N 0.691 109.007 108.800 -0.806 0.000 2.569 20 G HA2 0.500 4.461 3.960 0.001 0.000 0.300 20 G HA3 0.500 4.461 3.960 0.001 0.000 0.300 20 G C -1.429 173.045 174.900 -0.711 0.000 1.269 20 G CA -0.479 44.025 45.100 -0.993 0.000 0.959 20 G HN 0.298 nan 8.290 nan 0.000 0.478 21 D N 0.094 120.323 120.400 -0.284 0.000 2.613 21 D HA 0.359 4.999 4.640 0.001 0.000 0.230 21 D C -1.376 174.971 176.300 0.078 0.000 1.365 21 D CA -0.224 53.756 54.000 -0.033 0.000 0.976 21 D CB 1.915 42.683 40.800 -0.054 0.000 1.415 21 D HN 0.189 nan 8.370 nan 0.000 0.589 22 V N 4.542 124.573 119.914 0.195 0.000 2.407 22 V HA 0.325 4.445 4.120 0.001 0.000 0.291 22 V C 0.309 176.500 176.094 0.162 0.000 1.018 22 V CA -0.746 61.645 62.300 0.152 0.000 0.842 22 V CB 1.227 33.066 31.823 0.027 0.000 0.996 22 V HN 0.676 nan 8.190 nan 0.000 0.426 23 N N 4.117 122.909 118.700 0.154 0.000 2.721 23 N HA -0.216 4.524 4.740 0.001 0.000 0.249 23 N C 1.163 176.588 175.510 -0.142 0.000 1.072 23 N CA 1.849 54.944 53.050 0.076 0.000 0.710 23 N CB -1.060 37.523 38.487 0.160 0.000 0.993 23 N HN 1.453 nan 8.380 nan 0.000 0.547 24 G N -2.019 106.722 108.800 -0.098 0.000 2.199 24 G HA2 -0.330 3.631 3.960 0.001 0.000 0.254 24 G HA3 -0.330 3.631 3.960 0.001 0.000 0.254 24 G C -0.251 174.531 174.900 -0.197 0.000 0.982 24 G CA 0.382 45.381 45.100 -0.168 0.000 0.632 24 G HN 0.654 nan 8.290 nan 0.000 0.529 25 H N 1.543 120.648 119.070 0.058 0.000 2.723 25 H HA 0.381 4.938 4.556 0.001 0.000 0.294 25 H C 0.539 175.963 175.328 0.159 0.000 1.079 25 H CA 0.191 56.285 56.048 0.076 0.000 1.411 25 H CB 0.685 30.470 29.762 0.038 0.000 1.439 25 H HN 0.345 nan 8.280 nan 0.000 0.474 26 K N 3.768 124.297 120.400 0.215 0.000 2.143 26 K HA 0.445 4.765 4.320 0.001 0.000 0.272 26 K C -0.405 176.350 176.600 0.259 0.000 1.001 26 K CA -0.479 55.895 56.287 0.144 0.000 0.915 26 K CB 1.306 33.829 32.500 0.037 0.000 1.047 26 K HN 0.464 nan 8.250 nan 0.000 0.458 27 F N -1.942 118.002 119.950 -0.010 0.000 2.719 27 F HA 0.493 5.020 4.527 0.001 0.000 0.309 27 F C -1.077 174.726 175.800 0.004 0.000 1.138 27 F CA -1.083 56.910 58.000 -0.011 0.000 0.943 27 F CB 1.208 40.180 39.000 -0.046 0.000 1.304 27 F HN 0.444 nan 8.300 nan 0.000 0.445 28 S N 0.924 116.691 115.700 0.112 0.000 2.569 28 S HA 0.925 5.395 4.470 0.001 0.000 0.280 28 S C -1.801 172.936 174.600 0.228 0.000 1.111 28 S CA -0.724 57.504 58.200 0.047 0.000 0.887 28 S CB 1.844 65.060 63.200 0.028 0.000 1.095 28 S HN 0.960 nan 8.310 nan 0.000 0.476 29 V N 1.578 121.646 119.914 0.256 0.000 2.760 29 V HA 0.711 4.831 4.120 0.001 0.000 0.309 29 V C -0.515 175.739 176.094 0.266 0.000 1.077 29 V CA -0.592 61.918 62.300 0.350 0.000 0.910 29 V CB 2.205 34.367 31.823 0.564 0.000 1.008 29 V HN 1.024 nan 8.190 nan 0.000 0.424 30 S N 1.746 117.573 115.700 0.211 0.000 2.500 30 S HA 0.882 5.353 4.470 0.001 0.000 0.301 30 S C 0.085 174.718 174.600 0.055 0.000 1.092 30 S CA -0.497 57.775 58.200 0.121 0.000 1.030 30 S CB 1.946 65.187 63.200 0.068 0.000 1.031 30 S HN 1.177 nan 8.310 nan 0.000 0.483 31 G N 1.227 109.997 108.800 -0.050 0.000 2.563 31 G HA2 0.749 4.710 3.960 0.001 0.000 0.302 31 G HA3 0.749 4.710 3.960 0.001 0.000 0.302 31 G C -1.527 173.169 174.900 -0.340 0.000 1.301 31 G CA -0.846 44.008 45.100 -0.410 0.000 0.965 31 G HN 0.706 nan 8.290 nan 0.000 0.480 32 E N -0.285 119.663 120.200 -0.419 0.000 2.390 32 E HA 0.806 5.157 4.350 0.001 0.000 0.277 32 E C -0.107 176.304 176.600 -0.314 0.000 0.939 32 E CA -0.817 55.416 56.400 -0.278 0.000 0.769 32 E CB 2.166 31.759 29.700 -0.179 0.000 1.251 32 E HN 1.297 nan 8.360 nan 0.000 0.450 33 G N 0.926 109.583 108.800 -0.239 0.000 2.452 33 G HA2 0.383 4.343 3.960 0.001 0.000 0.224 33 G HA3 0.383 4.343 3.960 0.001 0.000 0.224 33 G C -1.681 173.098 174.900 -0.202 0.000 1.208 33 G CA -0.152 44.810 45.100 -0.230 0.000 0.946 33 G HN 0.874 nan 8.290 nan 0.000 0.481 34 E N -1.355 118.704 120.200 -0.235 0.000 2.412 34 E HA 0.614 4.964 4.350 0.001 0.000 0.279 34 E C -0.582 175.779 176.600 -0.399 0.000 0.984 34 E CA -0.878 55.370 56.400 -0.254 0.000 0.788 34 E CB 1.813 31.422 29.700 -0.151 0.000 1.277 34 E HN 1.274 nan 8.360 nan 0.000 0.455 35 G N 0.404 108.861 108.800 -0.572 0.000 2.542 35 G HA2 0.473 4.433 3.960 0.001 0.000 0.311 35 G HA3 0.473 4.433 3.960 0.001 0.000 0.311 35 G C -1.559 173.231 174.900 -0.184 0.000 1.298 35 G CA -0.461 44.128 45.100 -0.851 0.000 0.973 35 G HN 0.428 nan 8.290 nan 0.000 0.487 36 D N 1.411 121.847 120.400 0.060 0.000 2.375 36 D HA 0.436 5.077 4.640 0.001 0.000 0.259 36 D C 1.168 177.689 176.300 0.369 0.000 1.235 36 D CA -0.162 54.002 54.000 0.275 0.000 0.924 36 D CB 1.313 42.267 40.800 0.256 0.000 1.143 36 D HN 0.363 nan 8.370 nan 0.000 0.529 37 A N 2.173 125.291 122.820 0.496 0.000 2.070 37 A HA -0.126 4.195 4.320 0.001 0.000 0.220 37 A C 1.977 179.671 177.584 0.184 0.000 1.159 37 A CA 1.504 53.760 52.037 0.365 0.000 0.656 37 A CB -0.314 18.879 19.000 0.322 0.000 0.800 37 A HN 0.524 nan 8.150 nan 0.000 0.453 38 T N -1.311 113.314 114.554 0.118 0.000 2.803 38 T HA -0.160 4.190 4.350 0.001 0.000 0.269 38 T C 1.068 175.575 174.700 -0.322 0.000 1.052 38 T CA 1.809 63.826 62.100 -0.139 0.000 1.136 38 T CB -0.378 68.330 68.868 -0.267 0.000 0.864 38 T HN 0.682 nan 8.240 nan 0.000 0.467 39 Y N -0.212 120.181 120.300 0.155 0.000 2.467 39 Y HA 0.438 4.989 4.550 0.001 0.000 0.250 39 Y C 1.731 177.764 175.900 0.222 0.000 1.155 39 Y CA -0.506 57.700 58.100 0.176 0.000 1.249 39 Y CB 0.110 38.692 38.460 0.203 0.000 1.146 39 Y HN 0.231 nan 8.280 nan 0.000 0.524 40 G N 1.387 110.349 108.800 0.271 0.000 2.225 40 G HA2 -0.349 3.611 3.960 0.001 0.000 0.267 40 G HA3 -0.349 3.611 3.960 0.001 0.000 0.267 40 G C 0.174 175.169 174.900 0.159 0.000 1.024 40 G CA 0.429 45.656 45.100 0.212 0.000 0.784 40 G HN 0.356 nan 8.290 nan 0.000 0.507 41 K N -0.206 120.256 120.400 0.104 0.000 2.185 41 K HA 0.744 5.065 4.320 0.001 0.000 0.269 41 K C -0.152 176.297 176.600 -0.251 0.000 0.987 41 K CA -0.883 55.252 56.287 -0.254 0.000 0.865 41 K CB 0.628 33.017 32.500 -0.186 0.000 1.090 41 K HN 0.163 nan 8.250 nan 0.000 0.450 42 L N 2.669 123.679 121.223 -0.356 0.000 2.385 42 L HA 0.381 4.722 4.340 0.001 0.000 0.273 42 L C -0.530 176.171 176.870 -0.282 0.000 0.990 42 L CA -0.762 53.899 54.840 -0.299 0.000 0.821 42 L CB 2.298 44.249 42.059 -0.180 0.000 1.279 42 L HN 0.663 nan 8.230 nan 0.000 0.412 43 T N 4.593 118.995 114.554 -0.254 0.000 2.890 43 T HA 0.738 5.088 4.350 0.001 0.000 0.295 43 T C -1.015 173.551 174.700 -0.222 0.000 0.993 43 T CA -0.222 61.754 62.100 -0.206 0.000 0.979 43 T CB 0.379 69.141 68.868 -0.177 0.000 0.967 43 T HN 0.368 nan 8.240 nan 0.000 0.441 44 L N 3.681 124.769 121.223 -0.225 0.000 2.393 44 L HA 0.692 5.033 4.340 0.001 0.000 0.260 44 L C -0.639 175.962 176.870 -0.448 0.000 1.002 44 L CA -1.088 53.516 54.840 -0.394 0.000 0.818 44 L CB 2.661 44.428 42.059 -0.487 0.000 1.369 44 L HN 0.485 nan 8.230 nan 0.000 0.412 45 K N 1.608 121.636 120.400 -0.619 0.000 2.471 45 K HA 0.630 4.951 4.320 0.001 0.000 0.252 45 K C -1.886 174.303 176.600 -0.685 0.000 0.938 45 K CA -0.420 55.595 56.287 -0.455 0.000 0.796 45 K CB 1.400 33.751 32.500 -0.247 0.000 1.161 45 K HN 0.318 nan 8.250 nan 0.000 0.425 46 F N 4.505 124.310 119.950 -0.241 0.000 2.480 46 F HA 0.555 5.082 4.527 0.001 0.000 0.329 46 F C 0.019 175.763 175.800 -0.092 0.000 1.091 46 F CA -0.809 57.044 58.000 -0.245 0.000 0.972 46 F CB 1.474 40.206 39.000 -0.447 0.000 1.150 46 F HN 0.211 nan 8.300 nan 0.000 0.467 47 I N 2.616 123.330 120.570 0.240 0.000 2.582 47 I HA 0.321 4.492 4.170 0.001 0.000 0.292 47 I C -0.935 175.415 176.117 0.387 0.000 1.066 47 I CA -1.207 60.270 61.300 0.295 0.000 1.053 47 I CB 2.142 40.224 38.000 0.136 0.000 1.241 47 I HN 0.161 nan 8.210 nan 0.000 0.421 48 V N 4.573 124.759 119.914 0.453 0.000 2.485 48 V HA 0.014 4.134 4.120 0.001 0.000 0.287 48 V C 1.308 177.531 176.094 0.216 0.000 1.022 48 V CA 0.593 63.089 62.300 0.328 0.000 1.067 48 V CB 0.844 32.810 31.823 0.239 0.000 0.967 48 V HN 1.024 nan 8.190 nan 0.000 0.479 49 T N 0.333 114.999 114.554 0.186 0.000 3.039 49 T HA 0.100 4.451 4.350 0.001 0.000 0.250 49 T C 0.711 175.473 174.700 0.103 0.000 1.052 49 T CA 0.631 62.806 62.100 0.125 0.000 1.125 49 T CB 0.299 69.230 68.868 0.105 0.000 0.908 49 T HN 0.744 nan 8.240 nan 0.000 0.473 50 T N -1.352 113.272 114.554 0.118 0.000 2.912 50 T HA 0.634 4.985 4.350 0.001 0.000 0.299 50 T C 0.382 175.156 174.700 0.125 0.000 1.052 50 T CA -0.054 62.103 62.100 0.096 0.000 0.996 50 T CB 1.550 70.460 68.868 0.070 0.000 1.070 50 T HN 1.260 nan 8.240 nan 0.000 0.465 51 G N 1.553 110.412 108.800 0.098 0.000 2.741 51 G HA2 -0.059 3.902 3.960 0.001 0.000 0.222 51 G HA3 -0.059 3.902 3.960 0.001 0.000 0.222 51 G C -0.761 174.181 174.900 0.070 0.000 1.364 51 G CA -0.136 45.026 45.100 0.103 0.000 0.866 51 G HN 1.009 nan 8.290 nan 0.000 0.555 52 K N -0.719 119.697 120.400 0.027 0.000 2.270 52 K HA 0.625 4.945 4.320 0.001 0.000 0.255 52 K C -0.288 176.195 176.600 -0.194 0.000 0.936 52 K CA -1.068 55.182 56.287 -0.062 0.000 0.809 52 K CB 1.466 33.921 32.500 -0.075 0.000 1.131 52 K HN 0.609 nan 8.250 nan 0.000 0.427 53 L N 7.127 128.161 121.223 -0.315 0.000 2.530 53 L HA 0.137 4.478 4.340 0.001 0.000 0.273 53 L C -1.661 174.894 176.870 -0.525 0.000 1.141 53 L CA -0.953 53.504 54.840 -0.638 0.000 0.905 53 L CB 0.827 42.452 42.059 -0.724 0.000 1.202 53 L HN 0.648 nan 8.230 nan 0.000 0.473 54 P HA 0.017 nan 4.420 nan 0.000 0.245 54 P C -0.244 176.767 177.300 -0.482 0.000 1.206 54 P CA 0.447 63.276 63.100 -0.450 0.000 0.781 54 P CB 0.287 31.743 31.700 -0.407 0.000 0.994 55 V N -4.788 114.788 119.914 -0.563 0.000 3.074 55 V HA 0.717 4.837 4.120 0.001 0.000 0.314 55 V C -3.208 172.655 176.094 -0.385 0.000 1.117 55 V CA -3.312 58.646 62.300 -0.571 0.000 1.014 55 V CB 1.366 32.891 31.823 -0.497 0.000 1.057 55 V HN -0.332 nan 8.190 nan 0.000 0.438 56 P HA 0.258 nan 4.420 nan 0.000 0.275 56 P C -0.176 177.124 177.300 -0.000 0.000 1.227 56 P CA 0.096 63.169 63.100 -0.044 0.000 0.781 56 P CB 0.492 32.182 31.700 -0.017 0.000 0.906 57 W N 3.873 125.248 121.300 0.124 0.000 2.321 57 W HA -0.147 4.513 4.660 0.001 0.000 0.306 57 W C -0.661 175.963 176.519 0.175 0.000 1.217 57 W CA 1.425 58.879 57.345 0.182 0.000 1.257 57 W CB -2.385 27.268 29.460 0.321 0.000 1.145 57 W HN 0.543 nan 8.180 nan 0.000 0.509 58 P HA -0.182 nan 4.420 nan 0.000 0.219 58 P C 1.538 179.074 177.300 0.393 0.000 1.146 58 P CA 2.601 65.947 63.100 0.409 0.000 0.808 58 P CB -0.553 31.380 31.700 0.389 0.000 0.779 59 T N -3.883 110.753 114.554 0.137 0.000 3.072 59 T HA 0.001 4.352 4.350 0.001 0.000 0.266 59 T C 1.403 176.343 174.700 0.399 0.000 1.127 59 T CA 0.770 63.007 62.100 0.228 0.000 1.107 59 T CB -0.912 68.010 68.868 0.089 0.000 0.910 59 T HN 0.088 nan 8.240 nan 0.000 0.513 60 L N 0.146 121.485 121.223 0.194 0.000 2.616 60 L HA 0.278 4.618 4.340 0.001 0.000 0.229 60 L C 2.390 179.160 176.870 -0.167 0.000 1.110 60 L CA -0.167 54.596 54.840 -0.129 0.000 0.884 60 L CB -0.004 41.745 42.059 -0.518 0.000 1.115 60 L HN 0.087 nan 8.230 nan 0.000 0.481 61 V N 0.674 120.662 119.914 0.122 0.000 2.252 61 V HA -0.344 3.776 4.120 0.001 0.000 0.249 61 V C 2.775 178.917 176.094 0.080 0.000 1.056 61 V CA 2.836 65.173 62.300 0.061 0.000 1.022 61 V CB -0.976 30.721 31.823 -0.211 0.000 0.641 61 V HN 0.681 nan 8.190 nan 0.000 0.445 62 T N -3.246 111.422 114.554 0.191 0.000 2.881 62 T HA -0.196 4.155 4.350 0.001 0.000 0.270 62 T C 1.720 176.541 174.700 0.201 0.000 1.068 62 T CA 1.915 64.146 62.100 0.219 0.000 1.131 62 T CB -0.619 68.487 68.868 0.396 0.000 0.871 62 T HN 0.476 nan 8.240 nan 0.000 0.479 63 T N 1.135 115.755 114.554 0.110 0.000 2.812 63 T HA 0.223 4.573 4.350 0.001 0.000 0.264 63 T C 0.676 175.425 174.700 0.081 0.000 1.042 63 T CA 0.427 62.548 62.100 0.035 0.000 1.140 63 T CB -0.443 68.341 68.868 -0.140 0.000 0.870 63 T HN 0.427 nan 8.240 nan 0.000 0.445 69 Q N -0.105 119.675 119.800 -0.033 0.000 2.437 69 Q HA -0.146 4.195 4.340 0.001 0.000 0.210 69 Q C 2.105 177.837 176.000 -0.448 0.000 0.972 69 Q CA 1.713 57.252 55.803 -0.440 0.000 0.903 69 Q CB -0.041 27.971 28.738 -1.210 0.000 0.967 69 Q HN 0.928 nan 8.270 nan 0.000 0.486 70 C N -1.424 117.743 119.300 -0.222 0.000 2.449 70 C HA 0.012 4.472 4.460 0.001 0.000 0.283 70 C C 1.588 176.152 174.990 -0.710 0.000 1.453 70 C CA -0.319 58.459 59.018 -0.399 0.000 1.779 70 C CB -1.316 26.207 27.740 -0.362 0.000 1.779 70 C HN 0.233 nan 8.230 nan 0.000 0.546 71 F N 1.930 121.838 119.950 -0.070 0.000 2.732 71 F HA 0.467 4.994 4.527 0.001 0.000 0.303 71 F C 1.722 177.519 175.800 -0.004 0.000 1.110 71 F CA -0.080 57.925 58.000 0.008 0.000 1.355 71 F CB -0.678 38.374 39.000 0.087 0.000 1.081 71 F HN 0.204 nan 8.300 nan 0.000 0.565 72 A N 0.976 123.829 122.820 0.055 0.000 2.445 72 A HA 0.216 4.537 4.320 0.001 0.000 0.242 72 A C 0.715 178.355 177.584 0.094 0.000 1.075 72 A CA -0.419 51.637 52.037 0.031 0.000 0.777 72 A CB 0.108 19.100 19.000 -0.013 0.000 1.013 72 A HN 0.365 nan 8.150 nan 0.000 0.493 73 R N 1.763 122.278 120.500 0.026 0.000 2.210 73 R HA 0.295 4.636 4.340 0.001 0.000 0.338 73 R C -1.652 174.617 176.300 -0.051 0.000 1.062 73 R CA -0.050 56.072 56.100 0.037 0.000 0.902 73 R CB 0.030 30.346 30.300 0.027 0.000 1.050 73 R HN 0.674 nan 8.270 nan 0.000 0.461 74 Y N 6.647 126.917 120.300 -0.050 0.000 2.326 74 Y HA 0.274 4.824 4.550 0.001 0.000 0.337 74 Y C -1.529 174.321 175.900 -0.084 0.000 1.023 74 Y CA -2.118 55.935 58.100 -0.079 0.000 1.143 74 Y CB 1.098 39.505 38.460 -0.087 0.000 1.183 74 Y HN 0.591 nan 8.280 nan 0.000 0.485 75 P HA -0.040 nan 4.420 nan 0.000 0.271 75 P C 0.128 177.435 177.300 0.010 0.000 1.244 75 P CA 0.084 63.175 63.100 -0.016 0.000 0.793 75 P CB 1.113 32.808 31.700 -0.008 0.000 0.984 76 D N -0.801 119.652 120.400 0.089 0.000 2.190 76 D HA -0.225 4.415 4.640 0.001 0.000 0.200 76 D C 1.521 177.893 176.300 0.119 0.000 0.992 76 D CA 1.153 55.213 54.000 0.099 0.000 0.854 76 D CB -0.156 40.712 40.800 0.113 0.000 0.936 76 D HN 0.502 nan 8.370 nan 0.000 0.462 77 H N -1.121 117.967 119.070 0.030 0.000 2.526 77 H HA 0.197 4.753 4.556 0.001 0.000 0.274 77 H C 0.694 176.055 175.328 0.055 0.000 0.999 77 H CA 0.093 56.165 56.048 0.041 0.000 1.157 77 H CB -0.186 29.599 29.762 0.038 0.000 1.407 77 H HN 0.278 nan 8.280 nan 0.000 0.568 78 M N 0.648 120.074 119.600 -0.291 0.000 2.596 78 M HA 0.169 4.649 4.480 0.001 0.000 0.364 78 M C 0.867 177.209 176.300 0.071 0.000 1.158 78 M CA -0.266 54.961 55.300 -0.122 0.000 0.940 78 M CB 0.819 33.233 32.600 -0.310 0.000 1.388 78 M HN -0.104 nan 8.290 nan 0.000 0.522 79 K N 0.878 121.281 120.400 0.006 0.000 2.147 79 K HA -0.066 4.254 4.320 0.001 0.000 0.205 79 K C 1.680 178.187 176.600 -0.154 0.000 1.049 79 K CA 1.093 57.343 56.287 -0.061 0.000 0.936 79 K CB -0.291 32.183 32.500 -0.043 0.000 0.722 79 K HN 0.386 nan 8.250 nan 0.000 0.446 80 R N 0.676 121.062 120.500 -0.189 0.000 2.339 80 R HA -0.055 4.286 4.340 0.001 0.000 0.199 80 R C 0.717 176.671 176.300 -0.575 0.000 1.018 80 R CA 0.614 56.496 56.100 -0.363 0.000 1.036 80 R CB 0.103 30.164 30.300 -0.398 0.000 0.899 80 R HN 0.305 nan 8.270 nan 0.000 0.473 81 H N -1.406 117.548 119.070 -0.193 0.000 2.592 81 H HA 0.074 4.631 4.556 0.001 0.000 0.279 81 H C -0.526 174.582 175.328 -0.368 0.000 1.089 81 H CA -0.214 55.705 56.048 -0.215 0.000 1.150 81 H CB 0.576 30.193 29.762 -0.242 0.000 1.575 81 H HN 0.081 nan 8.280 nan 0.000 0.547 82 D N 0.981 121.056 120.400 -0.542 0.000 2.494 82 D HA -0.043 4.597 4.640 0.001 0.000 0.217 82 D C 0.941 176.973 176.300 -0.446 0.000 1.153 82 D CA -0.535 52.921 54.000 -0.906 0.000 0.954 82 D CB -0.229 39.930 40.800 -1.069 0.000 1.034 82 D HN 0.081 nan 8.370 nan 0.000 0.518 83 F N 3.515 123.153 119.950 -0.520 0.000 2.134 83 F HA -0.132 4.395 4.527 0.001 0.000 0.299 83 F C 1.210 176.716 175.800 -0.490 0.000 1.097 83 F CA 1.387 59.065 58.000 -0.536 0.000 1.264 83 F CB -0.210 38.344 39.000 -0.742 0.000 1.001 83 F HN 0.241 nan 8.300 nan 0.000 0.479 84 F N 1.053 120.854 119.950 -0.248 0.000 2.102 84 F HA -0.157 4.371 4.527 0.001 0.000 0.298 84 F C 2.357 177.996 175.800 -0.268 0.000 1.105 84 F CA 1.746 59.556 58.000 -0.317 0.000 1.239 84 F CB -0.934 37.980 39.000 -0.143 0.000 0.991 84 F HN -0.158 nan 8.300 nan 0.000 0.474 85 K N 0.290 120.577 120.400 -0.188 0.000 2.155 85 K HA -0.101 4.220 4.320 0.001 0.000 0.203 85 K C 2.239 178.792 176.600 -0.080 0.000 1.052 85 K CA 1.377 57.535 56.287 -0.214 0.000 0.948 85 K CB -0.423 31.838 32.500 -0.399 0.000 0.728 85 K HN 0.314 nan 8.250 nan 0.000 0.448 86 S N 1.023 116.588 115.700 -0.225 0.000 2.442 86 S HA -0.092 4.378 4.470 0.001 0.000 0.236 86 S C 2.082 176.568 174.600 -0.190 0.000 1.007 86 S CA 0.947 59.023 58.200 -0.206 0.000 0.965 86 S CB -0.151 62.888 63.200 -0.268 0.000 0.773 86 S HN 0.275 nan 8.310 nan 0.000 0.504 87 A N 0.976 123.643 122.820 -0.255 0.000 2.208 87 A HA 0.389 4.709 4.320 0.001 0.000 0.209 87 A C 0.989 178.590 177.584 0.029 0.000 1.161 87 A CA 0.189 52.136 52.037 -0.151 0.000 0.782 87 A CB -0.336 18.554 19.000 -0.183 0.000 0.816 87 A HN 0.497 nan 8.150 nan 0.000 0.477 88 M N -0.010 119.659 119.600 0.115 0.000 2.288 88 M HA 0.231 4.712 4.480 0.001 0.000 0.334 88 M C -1.705 174.662 176.300 0.111 0.000 1.150 88 M CA -2.570 52.864 55.300 0.223 0.000 1.118 88 M CB 0.344 33.243 32.600 0.498 0.000 1.501 88 M HN -0.041 nan 8.290 nan 0.000 0.462 89 P HA -0.043 nan 4.420 nan 0.000 0.240 89 P C 0.881 178.275 177.300 0.156 0.000 1.190 89 P CA 0.924 64.142 63.100 0.197 0.000 0.781 89 P CB 0.192 31.930 31.700 0.063 0.000 0.931 90 E N 0.687 120.937 120.200 0.084 0.000 2.160 90 E HA 0.021 4.371 4.350 0.001 0.000 0.195 90 E C 0.919 177.547 176.600 0.047 0.000 0.991 90 E CA 1.088 57.523 56.400 0.057 0.000 0.810 90 E CB -0.402 29.322 29.700 0.039 0.000 0.742 90 E HN 0.228 nan 8.360 nan 0.000 0.466 91 G N -1.132 107.699 108.800 0.052 0.000 2.566 91 G HA2 -0.158 3.803 3.960 0.001 0.000 0.599 91 G HA3 -0.158 3.803 3.960 0.001 0.000 0.599 91 G C -0.997 173.939 174.900 0.061 0.000 1.292 91 G CA -0.414 44.676 45.100 -0.016 0.000 0.922 91 G HN 0.365 nan 8.290 nan 0.000 0.514 92 Y N -3.179 117.179 120.300 0.096 0.000 2.615 92 Y HA 0.804 5.354 4.550 0.001 0.000 0.341 92 Y C -0.259 175.739 175.900 0.163 0.000 1.089 92 Y CA -1.641 56.548 58.100 0.149 0.000 1.049 92 Y CB 1.142 39.745 38.460 0.238 0.000 1.296 92 Y HN 0.767 nan 8.280 nan 0.000 0.470 93 V N 2.338 122.501 119.914 0.415 0.000 2.427 93 V HA 0.403 4.523 4.120 0.001 0.000 0.286 93 V C -0.655 175.688 176.094 0.415 0.000 1.034 93 V CA -0.571 61.909 62.300 0.301 0.000 0.893 93 V CB 1.317 33.258 31.823 0.197 0.000 0.982 93 V HN 0.832 nan 8.190 nan 0.000 0.452 94 Q N 3.625 123.647 119.800 0.370 0.000 2.333 94 Q HA 0.514 4.854 4.340 0.001 0.000 0.268 94 Q C -0.943 175.190 176.000 0.222 0.000 1.007 94 Q CA -0.463 55.547 55.803 0.347 0.000 0.810 94 Q CB 1.590 30.586 28.738 0.430 0.000 1.264 94 Q HN 0.801 nan 8.270 nan 0.000 0.452 95 E N 3.244 123.552 120.200 0.179 0.000 2.222 95 E HA 0.568 4.918 4.350 0.001 0.000 0.267 95 E C -1.044 175.632 176.600 0.126 0.000 0.884 95 E CA -0.771 55.707 56.400 0.130 0.000 0.764 95 E CB 2.066 31.826 29.700 0.101 0.000 1.169 95 E HN 0.440 nan 8.360 nan 0.000 0.413 96 R N 0.975 121.532 120.500 0.095 0.000 2.774 96 R HA 0.537 4.878 4.340 0.001 0.000 0.272 96 R C -1.118 175.180 176.300 -0.003 0.000 1.000 96 R CA -0.858 55.285 56.100 0.072 0.000 0.906 96 R CB 2.466 32.812 30.300 0.077 0.000 1.227 96 R HN 0.380 nan 8.270 nan 0.000 0.468 97 T N 2.203 116.725 114.554 -0.052 0.000 2.812 97 T HA 0.520 4.870 4.350 0.001 0.000 0.282 97 T C -0.281 174.196 174.700 -0.372 0.000 0.990 97 T CA -0.500 61.448 62.100 -0.253 0.000 0.960 97 T CB 1.009 69.651 68.868 -0.376 0.000 0.948 97 T HN 0.304 nan 8.240 nan 0.000 0.438 98 I N 3.595 123.863 120.570 -0.504 0.000 2.382 98 I HA 0.398 4.568 4.170 0.001 0.000 0.285 98 I C -0.940 174.766 176.117 -0.684 0.000 1.007 98 I CA -0.722 60.176 61.300 -0.669 0.000 1.142 98 I CB 1.006 38.540 38.000 -0.777 0.000 1.289 98 I HN 0.548 nan 8.210 nan 0.000 0.453 99 F N 6.022 125.771 119.950 -0.335 0.000 2.391 99 F HA 0.393 4.921 4.527 0.001 0.000 0.359 99 F C -0.063 175.528 175.800 -0.348 0.000 1.122 99 F CA -0.463 57.397 58.000 -0.232 0.000 1.120 99 F CB 0.543 39.492 39.000 -0.085 0.000 1.142 99 F HN 0.234 nan 8.300 nan 0.000 0.483 100 F N 3.271 123.218 119.950 -0.005 0.000 2.421 100 F HA 0.213 4.741 4.527 0.001 0.000 0.358 100 F C 0.758 176.559 175.800 0.001 0.000 1.115 100 F CA -0.830 57.166 58.000 -0.006 0.000 1.160 100 F CB 0.640 39.636 39.000 -0.006 0.000 1.123 100 F HN 0.359 nan 8.300 nan 0.000 0.508 101 K N 4.111 124.589 120.400 0.129 0.000 2.530 101 K HA -0.116 4.205 4.320 0.001 0.000 0.280 101 K C 0.131 176.772 176.600 0.068 0.000 1.004 101 K CA 0.499 56.828 56.287 0.071 0.000 1.071 101 K CB 0.157 32.684 32.500 0.044 0.000 0.876 101 K HN 0.729 nan 8.250 nan 0.000 0.487 102 D N 1.760 122.177 120.400 0.028 0.000 2.945 102 D HA -0.213 4.428 4.640 0.001 0.000 0.225 102 D C -0.398 175.906 176.300 0.006 0.000 1.158 102 D CA 1.387 55.394 54.000 0.012 0.000 0.805 102 D CB -0.539 40.271 40.800 0.018 0.000 1.098 102 D HN 0.704 nan 8.370 nan 0.000 0.426 103 D N -2.112 118.283 120.400 -0.009 0.000 3.103 103 D HA 0.525 5.166 4.640 0.001 0.000 0.337 103 D C 0.654 176.779 176.300 -0.291 0.000 1.356 103 D CA 0.241 54.186 54.000 -0.092 0.000 0.951 103 D CB 0.596 41.401 40.800 0.008 0.000 1.438 103 D HN 0.001 nan 8.370 nan 0.000 0.562 104 G N -0.731 107.545 108.800 -0.873 0.000 2.516 104 G HA2 0.480 4.441 3.960 0.001 0.000 0.276 104 G HA3 0.480 4.441 3.960 0.001 0.000 0.276 104 G C -0.422 173.956 174.900 -0.870 0.000 1.390 104 G CA -0.147 44.147 45.100 -1.342 0.000 1.050 104 G HN 0.675 nan 8.290 nan 0.000 0.519 105 N N -3.117 115.253 118.700 -0.550 0.000 2.329 105 N HA 0.477 5.217 4.740 0.001 0.000 0.282 105 N C -1.883 173.807 175.510 0.301 0.000 1.198 105 N CA -0.843 52.172 53.050 -0.058 0.000 0.790 105 N CB 1.537 39.874 38.487 -0.249 0.000 1.579 105 N HN 0.333 nan 8.380 nan 0.000 0.475 106 Y N -0.042 120.374 120.300 0.193 0.000 2.387 106 Y HA 0.533 5.084 4.550 0.001 0.000 0.336 106 Y C -0.017 175.849 175.900 -0.057 0.000 1.067 106 Y CA -1.007 57.177 58.100 0.140 0.000 1.114 106 Y CB 1.708 40.268 38.460 0.166 0.000 1.208 106 Y HN 0.396 nan 8.280 nan 0.000 0.458 107 K N 1.849 122.323 120.400 0.124 0.000 2.376 107 K HA 0.578 4.898 4.320 0.001 0.000 0.257 107 K C -0.725 175.891 176.600 0.027 0.000 0.939 107 K CA -0.674 55.626 56.287 0.021 0.000 0.809 107 K CB 2.022 34.522 32.500 0.000 0.000 1.121 107 K HN 0.790 nan 8.250 nan 0.000 0.425 108 T N -0.071 114.499 114.554 0.027 0.000 2.893 108 T HA 0.562 4.912 4.350 0.001 0.000 0.291 108 T C -0.700 174.028 174.700 0.046 0.000 1.028 108 T CA -1.019 61.096 62.100 0.024 0.000 0.995 108 T CB 2.096 70.984 68.868 0.033 0.000 1.051 108 T HN 0.595 nan 8.240 nan 0.000 0.470 109 R N 0.971 121.498 120.500 0.045 0.000 2.538 109 R HA 0.714 5.054 4.340 0.001 0.000 0.292 109 R C -1.649 174.695 176.300 0.073 0.000 1.008 109 R CA -0.608 55.532 56.100 0.066 0.000 0.896 109 R CB 1.624 31.954 30.300 0.050 0.000 1.187 109 R HN 1.046 nan 8.270 nan 0.000 0.440 110 A N 3.577 126.461 122.820 0.107 0.000 2.435 110 A HA 0.532 4.852 4.320 0.001 0.000 0.304 110 A C -1.288 176.354 177.584 0.097 0.000 1.064 110 A CA -0.755 51.344 52.037 0.104 0.000 0.727 110 A CB 1.772 20.856 19.000 0.140 0.000 1.284 110 A HN 0.770 nan 8.150 nan 0.000 0.415 111 E N 0.903 121.132 120.200 0.049 0.000 2.165 111 E HA 0.507 4.858 4.350 0.001 0.000 0.266 111 E C -1.362 175.194 176.600 -0.073 0.000 0.889 111 E CA -0.670 55.731 56.400 0.002 0.000 0.756 111 E CB 2.247 31.954 29.700 0.011 0.000 1.131 111 E HN 0.352 nan 8.360 nan 0.000 0.411 112 V N 4.281 124.052 119.914 -0.238 0.000 2.384 112 V HA 0.458 4.578 4.120 0.001 0.000 0.287 112 V C -0.168 175.716 176.094 -0.349 0.000 1.020 112 V CA -0.555 61.537 62.300 -0.347 0.000 0.850 112 V CB 0.966 32.406 31.823 -0.640 0.000 0.987 112 V HN 0.695 nan 8.190 nan 0.000 0.436 113 K N 3.298 123.568 120.400 -0.216 0.000 2.615 113 K HA 0.614 4.934 4.320 0.001 0.000 0.291 113 K C -1.589 174.917 176.600 -0.157 0.000 1.017 113 K CA -0.936 55.273 56.287 -0.130 0.000 0.882 113 K CB 1.436 33.913 32.500 -0.039 0.000 1.522 113 K HN 0.210 nan 8.250 nan 0.000 0.412 114 F N 1.235 121.169 119.950 -0.027 0.000 2.375 114 F HA 0.261 4.788 4.527 0.001 0.000 0.333 114 F C 0.360 176.147 175.800 -0.023 0.000 1.104 114 F CA 0.016 57.997 58.000 -0.031 0.000 1.149 114 F CB 1.223 40.185 39.000 -0.062 0.000 1.190 114 F HN 0.366 nan 8.300 nan 0.000 0.533 115 E N 2.775 123.078 120.200 0.172 0.000 2.795 115 E HA 0.352 4.702 4.350 0.001 0.000 0.226 115 E C 0.629 177.300 176.600 0.120 0.000 1.088 115 E CA 0.003 56.465 56.400 0.103 0.000 0.812 115 E CB 0.919 30.649 29.700 0.050 0.000 1.328 115 E HN 0.833 nan 8.360 nan 0.000 0.410 116 G N 3.752 112.621 108.800 0.116 0.000 2.536 116 G HA2 -0.346 3.615 3.960 0.001 0.000 0.280 116 G HA3 -0.346 3.615 3.960 0.001 0.000 0.280 116 G C 0.563 175.531 174.900 0.113 0.000 1.152 116 G CA 0.289 45.430 45.100 0.068 0.000 0.970 116 G HN 0.446 nan 8.290 nan 0.000 0.549 117 D N 1.315 121.769 120.400 0.089 0.000 2.347 117 D HA 0.191 4.831 4.640 0.001 0.000 0.213 117 D C 1.234 177.675 176.300 0.235 0.000 0.985 117 D CA 1.382 55.448 54.000 0.110 0.000 0.879 117 D CB -0.036 40.790 40.800 0.044 0.000 0.919 117 D HN 0.367 nan 8.370 nan 0.000 0.526 118 T N 1.666 116.341 114.554 0.202 0.000 2.799 118 T HA 0.238 4.589 4.350 0.001 0.000 0.286 118 T C -0.032 174.668 174.700 0.001 0.000 0.973 118 T CA -0.657 61.510 62.100 0.112 0.000 1.035 118 T CB 1.911 70.804 68.868 0.042 0.000 0.932 118 T HN -0.103 nan 8.240 nan 0.000 0.469 119 L N 5.327 126.438 121.223 -0.186 0.000 2.281 119 L HA 0.526 4.866 4.340 0.001 0.000 0.285 119 L C -0.934 175.835 176.870 -0.168 0.000 1.074 119 L CA -0.266 54.277 54.840 -0.495 0.000 0.817 119 L CB 0.599 42.420 42.059 -0.397 0.000 1.168 119 L HN 0.388 nan 8.230 nan 0.000 0.434 120 V N 5.338 125.155 119.914 -0.162 0.000 2.495 120 V HA 0.388 4.508 4.120 0.001 0.000 0.298 120 V C -0.114 175.956 176.094 -0.040 0.000 1.031 120 V CA -0.844 61.420 62.300 -0.059 0.000 0.871 120 V CB 1.829 33.630 31.823 -0.037 0.000 0.988 120 V HN 0.789 nan 8.190 nan 0.000 0.432 121 N N 4.324 123.038 118.700 0.024 0.000 2.518 121 N HA 0.386 5.126 4.740 0.001 0.000 0.254 121 N C -0.618 174.944 175.510 0.086 0.000 0.979 121 N CA -0.518 52.569 53.050 0.062 0.000 0.930 121 N CB 0.931 39.502 38.487 0.139 0.000 1.152 121 N HN 0.598 nan 8.380 nan 0.000 0.505 122 R N 3.588 124.123 120.500 0.058 0.000 2.295 122 R HA 0.561 4.902 4.340 0.001 0.000 0.324 122 R C -0.370 175.971 176.300 0.069 0.000 0.968 122 R CA -0.517 55.620 56.100 0.062 0.000 0.837 122 R CB 1.198 31.518 30.300 0.035 0.000 1.133 122 R HN 0.497 nan 8.270 nan 0.000 0.450 123 I N 1.258 121.876 120.570 0.080 0.000 2.689 123 I HA 0.347 4.517 4.170 0.001 0.000 0.299 123 I C -0.233 175.892 176.117 0.013 0.000 1.059 123 I CA -0.825 60.513 61.300 0.064 0.000 1.055 123 I CB 2.500 40.558 38.000 0.097 0.000 1.243 123 I HN 0.409 nan 8.210 nan 0.000 0.425 124 E N 5.322 125.517 120.200 -0.008 0.000 2.210 124 E HA 0.625 4.976 4.350 0.001 0.000 0.266 124 E C -1.439 175.118 176.600 -0.071 0.000 0.883 124 E CA -0.769 55.600 56.400 -0.051 0.000 0.761 124 E CB 3.351 33.032 29.700 -0.032 0.000 1.156 124 E HN 0.398 nan 8.360 nan 0.000 0.412 125 L N 2.852 123.992 121.223 -0.138 0.000 2.385 125 L HA 0.532 4.873 4.340 0.001 0.000 0.273 125 L C -1.386 175.398 176.870 -0.144 0.000 0.990 125 L CA -0.579 54.168 54.840 -0.156 0.000 0.821 125 L CB 1.348 43.251 42.059 -0.261 0.000 1.279 125 L HN 0.378 nan 8.230 nan 0.000 0.412 126 K N 3.630 123.993 120.400 -0.062 0.000 2.463 126 K HA 0.707 5.028 4.320 0.001 0.000 0.255 126 K C -0.844 175.818 176.600 0.104 0.000 0.942 126 K CA -0.549 55.736 56.287 -0.004 0.000 0.814 126 K CB 1.862 34.367 32.500 0.010 0.000 1.122 126 K HN 0.766 nan 8.250 nan 0.000 0.425 127 G N 4.780 113.686 108.800 0.177 0.000 2.461 127 G HA2 0.665 4.625 3.960 0.001 0.000 0.323 127 G HA3 0.665 4.625 3.960 0.001 0.000 0.323 127 G C -0.681 174.473 174.900 0.423 0.000 1.229 127 G CA -0.828 44.559 45.100 0.479 0.000 0.941 127 G HN 0.710 nan 8.290 nan 0.000 0.477 128 I N -1.560 119.250 120.570 0.401 0.000 3.095 128 I HA 0.630 4.800 4.170 0.001 0.000 0.310 128 I C -0.696 175.431 176.117 0.016 0.000 1.196 128 I CA -1.049 60.374 61.300 0.205 0.000 0.985 128 I CB 2.664 40.717 38.000 0.089 0.000 1.250 128 I HN 0.449 nan 8.210 nan 0.000 0.446 129 D N 0.961 121.371 120.400 0.017 0.000 2.945 129 D HA -0.210 4.430 4.640 0.001 0.000 0.225 129 D C -0.601 175.588 176.300 -0.186 0.000 1.158 129 D CA 1.172 55.125 54.000 -0.079 0.000 0.805 129 D CB -1.506 39.225 40.800 -0.114 0.000 1.098 129 D HN 0.443 nan 8.370 nan 0.000 0.426 130 F N 0.792 120.748 119.950 0.010 0.000 2.418 130 F HA 0.213 4.740 4.527 0.001 0.000 0.341 130 F C 1.679 177.466 175.800 -0.022 0.000 1.120 130 F CA -0.050 57.935 58.000 -0.025 0.000 1.232 130 F CB 0.720 39.687 39.000 -0.056 0.000 1.175 130 F HN -0.399 nan 8.300 nan 0.000 0.569 131 K N 2.481 122.955 120.400 0.123 0.000 2.276 131 K HA 0.091 4.412 4.320 0.001 0.000 0.283 131 K C 0.829 177.468 176.600 0.066 0.000 1.044 131 K CA -0.295 56.032 56.287 0.066 0.000 0.944 131 K CB 1.031 33.550 32.500 0.032 0.000 1.012 131 K HN 0.689 nan 8.250 nan 0.000 0.472 132 E N 1.401 121.630 120.200 0.049 0.000 2.118 132 E HA -0.214 4.137 4.350 0.001 0.000 0.195 132 E C 0.600 177.205 176.600 0.008 0.000 0.992 132 E CA 1.528 57.947 56.400 0.031 0.000 0.804 132 E CB 0.118 29.837 29.700 0.033 0.000 0.741 132 E HN 0.600 nan 8.360 nan 0.000 0.458 133 D N -0.316 120.090 120.400 0.011 0.000 2.388 133 D HA 0.070 4.710 4.640 0.001 0.000 0.221 133 D C 0.649 176.950 176.300 0.001 0.000 1.133 133 D CA -0.120 53.882 54.000 0.003 0.000 0.831 133 D CB -0.181 40.623 40.800 0.007 0.000 0.962 133 D HN 0.002 nan 8.370 nan 0.000 0.502 134 G N 0.124 108.925 108.800 0.002 0.000 2.621 134 G HA2 0.020 3.981 3.960 0.001 0.000 0.271 134 G HA3 0.020 3.981 3.960 0.001 0.000 0.271 134 G C 0.891 175.774 174.900 -0.028 0.000 1.236 134 G CA -0.598 44.505 45.100 0.004 0.000 0.958 134 G HN -0.020 nan 8.290 nan 0.000 0.512 135 N N -0.618 118.069 118.700 -0.022 0.000 2.381 135 N HA -0.085 4.655 4.740 0.001 0.000 0.182 135 N C 1.992 177.419 175.510 -0.138 0.000 1.025 135 N CA 0.650 53.673 53.050 -0.044 0.000 0.888 135 N CB -0.004 38.483 38.487 -0.000 0.000 0.965 135 N HN 0.373 nan 8.380 nan 0.000 0.438 136 I N 0.806 121.258 120.570 -0.197 0.000 2.272 136 I HA -0.082 4.088 4.170 0.001 0.000 0.235 136 I C 2.207 178.022 176.117 -0.504 0.000 1.071 136 I CA 0.618 61.678 61.300 -0.401 0.000 1.374 136 I CB -0.546 37.120 38.000 -0.557 0.000 1.121 136 I HN -0.044 nan 8.210 nan 0.000 0.420 137 L N 0.326 121.329 121.223 -0.367 0.000 2.191 137 L HA -0.087 4.253 4.340 0.001 0.000 0.212 137 L C 2.171 178.852 176.870 -0.315 0.000 1.103 137 L CA 1.243 55.862 54.840 -0.368 0.000 0.769 137 L CB -1.018 40.945 42.059 -0.160 0.000 0.908 137 L HN 0.433 nan 8.230 nan 0.000 0.438 138 G N -2.738 105.941 108.800 -0.201 0.000 2.985 138 G HA2 -0.078 3.883 3.960 0.001 0.000 0.209 138 G HA3 -0.078 3.883 3.960 0.001 0.000 0.209 138 G C 0.332 175.228 174.900 -0.007 0.000 1.165 138 G CA -0.286 44.769 45.100 -0.074 0.000 0.776 138 G HN 0.530 nan 8.290 nan 0.000 0.541 139 H N -0.180 118.830 119.070 -0.099 0.000 2.592 139 H HA -0.117 4.439 4.556 0.001 0.000 0.323 139 H C 0.651 175.953 175.328 -0.044 0.000 1.117 139 H CA 1.311 57.307 56.048 -0.087 0.000 1.120 139 H CB -1.111 28.596 29.762 -0.093 0.000 1.561 139 H HN 0.508 nan 8.280 nan 0.000 0.409 140 K N 0.628 121.045 120.400 0.029 0.000 2.399 140 K HA 0.279 4.599 4.320 0.001 0.000 0.204 140 K C 0.783 177.411 176.600 0.048 0.000 1.023 140 K CA -0.040 56.270 56.287 0.038 0.000 1.127 140 K CB 1.137 33.649 32.500 0.020 0.000 0.856 140 K HN 0.163 nan 8.250 nan 0.000 0.514 141 L N 1.956 123.210 121.223 0.052 0.000 2.334 141 L HA 0.235 4.576 4.340 0.001 0.000 0.277 141 L C 0.413 177.358 176.870 0.126 0.000 1.075 141 L CA -0.628 54.257 54.840 0.075 0.000 0.804 141 L CB 1.001 43.077 42.059 0.029 0.000 1.174 141 L HN 0.098 nan 8.230 nan 0.000 0.438 142 E N 0.940 121.220 120.200 0.134 0.000 2.390 142 E HA -0.030 4.321 4.350 0.001 0.000 0.261 142 E C -1.042 175.702 176.600 0.241 0.000 1.076 142 E CA -0.207 56.291 56.400 0.164 0.000 0.905 142 E CB 0.752 30.529 29.700 0.127 0.000 0.984 142 E HN 0.347 nan 8.360 nan 0.000 0.427 143 Y N 4.339 124.707 120.300 0.114 0.000 2.736 143 Y HA 0.102 4.653 4.550 0.001 0.000 0.339 143 Y C -0.829 175.158 175.900 0.146 0.000 1.301 143 Y CA -0.373 57.810 58.100 0.138 0.000 1.676 143 Y CB -0.844 37.677 38.460 0.102 0.000 1.725 143 Y HN 0.493 nan 8.280 nan 0.000 0.466 144 N N 0.874 119.610 118.700 0.061 0.000 3.277 144 N HA 0.421 5.162 4.740 0.001 0.000 0.278 144 N C -2.335 173.287 175.510 0.187 0.000 1.544 144 N CA -1.007 52.077 53.050 0.056 0.000 0.869 144 N CB 1.388 39.923 38.487 0.081 0.000 1.584 144 N HN 0.117 nan 8.380 nan 0.000 0.564 145 Y N -0.960 119.350 120.300 0.017 0.000 2.521 145 Y HA 0.444 4.994 4.550 0.001 0.000 0.332 145 Y C -1.406 174.524 175.900 0.049 0.000 1.121 145 Y CA -0.758 57.371 58.100 0.048 0.000 1.037 145 Y CB 1.756 40.245 38.460 0.049 0.000 1.330 145 Y HN 0.581 nan 8.280 nan 0.000 0.452 146 N N 1.440 120.064 118.700 -0.127 0.000 2.476 146 N HA 0.453 5.194 4.740 0.001 0.000 0.275 146 N C -1.115 174.509 175.510 0.189 0.000 1.190 146 N CA -0.428 52.620 53.050 -0.005 0.000 0.977 146 N CB 1.733 40.139 38.487 -0.135 0.000 1.200 146 N HN 0.457 nan 8.380 nan 0.000 0.515 147 S N -0.606 115.212 115.700 0.195 0.000 2.509 147 S HA 0.575 5.045 4.470 0.001 0.000 0.297 147 S C -0.541 174.249 174.600 0.316 0.000 1.118 147 S CA -0.641 57.722 58.200 0.272 0.000 1.074 147 S CB 0.791 64.088 63.200 0.162 0.000 1.038 147 S HN 0.842 nan 8.310 nan 0.000 0.498 148 H N -2.157 116.963 119.070 0.084 0.000 2.894 148 H HA 0.559 5.116 4.556 0.001 0.000 0.282 148 H C -1.710 173.669 175.328 0.085 0.000 1.448 148 H CA -1.165 54.910 56.048 0.045 0.000 1.158 148 H CB -0.049 29.723 29.762 0.018 0.000 1.818 148 H HN 0.586 nan 8.280 nan 0.000 0.493 149 c N 1.884 120.461 118.600 -0.037 0.000 2.456 149 c HA 0.734 5.304 4.570 0.001 0.000 0.325 149 c C 0.232 174.368 174.090 0.076 0.000 1.217 149 c CA -0.407 55.886 56.329 -0.060 0.000 1.687 149 c CB 0.921 43.369 42.510 -0.102 0.000 2.270 149 c HN 0.703 nan 8.230 nan 0.000 0.499 150 V N 0.778 120.747 119.914 0.091 0.000 2.769 150 V HA 0.601 4.721 4.120 0.001 0.000 0.312 150 V C -1.127 175.125 176.094 0.265 0.000 1.058 150 V CA -0.708 61.668 62.300 0.128 0.000 0.952 150 V CB 1.569 33.265 31.823 -0.210 0.000 1.019 150 V HN 0.775 nan 8.190 nan 0.000 0.445 151 Y N 4.417 124.752 120.300 0.058 0.000 2.385 151 Y HA 0.658 5.208 4.550 0.001 0.000 0.341 151 Y C -0.246 175.557 175.900 -0.161 0.000 0.965 151 Y CA -1.465 56.548 58.100 -0.145 0.000 1.180 151 Y CB 0.864 39.253 38.460 -0.117 0.000 1.139 151 Y HN 0.589 nan 8.280 nan 0.000 0.502 152 I N 8.178 128.418 120.570 -0.552 0.000 2.353 152 I HA 0.362 4.532 4.170 0.001 0.000 0.293 152 I C -0.263 175.465 176.117 -0.649 0.000 0.992 152 I CA -0.711 60.280 61.300 -0.515 0.000 1.268 152 I CB 0.851 38.478 38.000 -0.620 0.000 1.387 152 I HN 0.440 nan 8.210 nan 0.000 0.478 153 V N 2.935 122.603 119.914 -0.410 0.000 2.876 153 V HA 0.943 5.063 4.120 0.001 0.000 0.312 153 V C -0.031 175.935 176.094 -0.213 0.000 1.085 153 V CA -0.902 61.200 62.300 -0.331 0.000 0.945 153 V CB 1.578 33.240 31.823 -0.269 0.000 1.017 153 V HN 0.823 nan 8.190 nan 0.000 0.428 154 A N 1.999 124.723 122.820 -0.160 0.000 2.351 154 A HA 0.631 4.952 4.320 0.001 0.000 0.257 154 A C -0.158 177.353 177.584 -0.123 0.000 1.087 154 A CA -0.016 51.929 52.037 -0.154 0.000 0.798 154 A CB 0.553 19.495 19.000 -0.096 0.000 1.033 154 A HN 1.059 nan 8.150 nan 0.000 0.488 155 D N 0.952 121.271 120.400 -0.135 0.000 2.420 155 D HA 0.247 4.888 4.640 0.001 0.000 0.255 155 D C 0.620 176.877 176.300 -0.071 0.000 1.185 155 D CA -0.328 53.620 54.000 -0.087 0.000 0.904 155 D CB 0.732 41.480 40.800 -0.087 0.000 1.102 155 D HN 0.528 nan 8.370 nan 0.000 0.534 156 K N 1.414 121.787 120.400 -0.046 0.000 2.097 156 K HA -0.148 4.173 4.320 0.001 0.000 0.206 156 K C 1.735 178.324 176.600 -0.018 0.000 1.049 156 K CA 1.117 57.386 56.287 -0.029 0.000 0.933 156 K CB 0.338 32.828 32.500 -0.018 0.000 0.717 156 K HN 0.466 nan 8.250 nan 0.000 0.442 157 Q N 0.508 120.299 119.800 -0.016 0.000 2.084 157 Q HA -0.111 4.229 4.340 0.001 0.000 0.202 157 Q C 1.409 177.407 176.000 -0.004 0.000 0.978 157 Q CA 1.161 56.960 55.803 -0.007 0.000 0.844 157 Q CB 0.192 28.928 28.738 -0.004 0.000 0.898 157 Q HN 0.101 nan 8.270 nan 0.000 0.426 158 K N 0.271 120.663 120.400 -0.013 0.000 2.404 158 K HA 0.033 4.354 4.320 0.001 0.000 0.194 158 K C 0.185 176.783 176.600 -0.004 0.000 1.023 158 K CA 0.024 56.307 56.287 -0.007 0.000 1.094 158 K CB 0.141 32.632 32.500 -0.015 0.000 0.841 158 K HN 0.130 nan 8.250 nan 0.000 0.523 159 N N 0.779 119.471 118.700 -0.012 0.000 2.740 159 N HA -0.176 4.565 4.740 0.001 0.000 0.248 159 N C -0.217 175.295 175.510 0.004 0.000 1.062 159 N CA 1.054 54.111 53.050 0.010 0.000 0.704 159 N CB -0.930 37.584 38.487 0.046 0.000 0.968 159 N HN 0.490 nan 8.380 nan 0.000 0.547 160 G N -1.286 107.424 108.800 -0.151 0.000 2.871 160 G HA2 0.675 4.636 3.960 0.001 0.000 0.282 160 G HA3 0.675 4.636 3.960 0.001 0.000 0.282 160 G C -0.842 173.680 174.900 -0.630 0.000 1.212 160 G CA -0.185 44.627 45.100 -0.480 0.000 0.812 160 G HN 0.608 nan 8.290 nan 0.000 0.547 161 I N -2.806 117.304 120.570 -0.768 0.000 3.042 161 I HA 0.869 5.040 4.170 0.001 0.000 0.310 161 I C -0.784 175.172 176.117 -0.269 0.000 1.117 161 I CA -1.273 59.713 61.300 -0.524 0.000 1.003 161 I CB 2.412 40.014 38.000 -0.662 0.000 1.228 161 I HN 0.407 nan 8.210 nan 0.000 0.443 162 K N 2.101 122.408 120.400 -0.155 0.000 2.477 162 K HA 0.898 5.218 4.320 0.001 0.000 0.255 162 K C -1.793 174.812 176.600 0.010 0.000 0.952 162 K CA -0.973 55.294 56.287 -0.034 0.000 0.826 162 K CB 2.985 35.482 32.500 -0.005 0.000 1.331 162 K HN 0.550 nan 8.250 nan 0.000 0.437 163 V N 0.856 120.834 119.914 0.107 0.000 2.891 163 V HA 0.365 4.486 4.120 0.001 0.000 0.304 163 V C -1.129 175.094 176.094 0.215 0.000 1.171 163 V CA -1.078 61.329 62.300 0.178 0.000 0.943 163 V CB 1.969 33.952 31.823 0.267 0.000 1.037 163 V HN 0.901 nan 8.190 nan 0.000 0.427 164 N N 3.349 122.163 118.700 0.190 0.000 2.346 164 N HA 0.790 5.531 4.740 0.001 0.000 0.289 164 N C -1.477 174.109 175.510 0.128 0.000 1.027 164 N CA -0.381 52.647 53.050 -0.036 0.000 0.864 164 N CB 2.204 40.635 38.487 -0.093 0.000 1.370 164 N HN 0.682 nan 8.380 nan 0.000 0.481 165 F N 0.238 120.106 119.950 -0.137 0.000 2.686 165 F HA 0.582 5.109 4.527 0.001 0.000 0.311 165 F C -1.610 174.119 175.800 -0.118 0.000 1.128 165 F CA -1.077 56.877 58.000 -0.077 0.000 0.946 165 F CB 1.217 40.211 39.000 -0.010 0.000 1.336 165 F HN 0.095 nan 8.300 nan 0.000 0.457 166 K N 2.451 122.875 120.400 0.041 0.000 2.292 166 K HA 0.614 4.934 4.320 0.001 0.000 0.257 166 K C -1.358 175.161 176.600 -0.136 0.000 0.940 166 K CA -0.848 55.380 56.287 -0.098 0.000 0.811 166 K CB 2.337 34.784 32.500 -0.088 0.000 1.120 166 K HN 0.442 nan 8.250 nan 0.000 0.428 167 I N 2.782 123.223 120.570 -0.215 0.000 2.412 167 I HA 0.325 4.495 4.170 0.001 0.000 0.296 167 I C 0.006 175.867 176.117 -0.427 0.000 0.987 167 I CA -0.692 60.376 61.300 -0.387 0.000 1.180 167 I CB 1.509 39.284 38.000 -0.375 0.000 1.340 167 I HN 0.488 nan 8.210 nan 0.000 0.455 168 R N 5.269 125.483 120.500 -0.477 0.000 2.337 168 R HA 0.359 4.700 4.340 0.001 0.000 0.319 168 R C -0.776 175.312 176.300 -0.353 0.000 0.954 168 R CA -0.738 55.169 56.100 -0.320 0.000 0.840 168 R CB 1.236 31.411 30.300 -0.209 0.000 1.164 168 R HN 0.494 nan 8.270 nan 0.000 0.472 169 H N 2.399 121.426 119.070 -0.072 0.000 2.604 169 H HA 0.168 4.724 4.556 0.001 0.000 0.306 169 H C 0.046 175.364 175.328 -0.015 0.000 1.075 169 H CA -0.441 55.580 56.048 -0.045 0.000 1.357 169 H CB 0.846 30.642 29.762 0.058 0.000 1.426 169 H HN 0.353 nan 8.280 nan 0.000 0.470 170 N N 3.385 122.136 118.700 0.086 0.000 2.479 170 N HA 0.149 4.889 4.740 0.001 0.000 0.257 170 N C 0.403 175.963 175.510 0.084 0.000 1.232 170 N CA 0.151 53.238 53.050 0.062 0.000 0.920 170 N CB 1.340 39.852 38.487 0.041 0.000 1.105 170 N HN 0.487 nan 8.380 nan 0.000 0.444 171 I N 0.836 121.445 120.570 0.064 0.000 2.846 171 I HA 0.150 4.321 4.170 0.001 0.000 0.307 171 I C 1.127 177.273 176.117 0.049 0.000 1.053 171 I CA -0.735 60.601 61.300 0.060 0.000 1.050 171 I CB 1.695 39.726 38.000 0.052 0.000 1.239 171 I HN 0.308 nan 8.210 nan 0.000 0.439 172 E N 1.970 122.198 120.200 0.047 0.000 2.033 172 E HA -0.269 4.082 4.350 0.001 0.000 0.199 172 E C 1.240 177.859 176.600 0.031 0.000 1.011 172 E CA 2.006 58.430 56.400 0.040 0.000 0.815 172 E CB -0.344 29.378 29.700 0.037 0.000 0.755 172 E HN 0.792 nan 8.360 nan 0.000 0.451 173 D N -0.895 119.522 120.400 0.028 0.000 2.411 173 D HA -0.071 4.570 4.640 0.001 0.000 0.226 173 D C 1.289 177.601 176.300 0.021 0.000 0.988 173 D CA 1.130 55.143 54.000 0.022 0.000 0.938 173 D CB -0.345 40.468 40.800 0.020 0.000 0.883 173 D HN 0.360 nan 8.370 nan 0.000 0.525 174 G N -0.654 108.160 108.800 0.024 0.000 2.213 174 G HA2 -0.291 3.670 3.960 0.001 0.000 0.236 174 G HA3 -0.291 3.670 3.960 0.001 0.000 0.236 174 G C 0.550 175.461 174.900 0.018 0.000 0.991 174 G CA 0.444 45.556 45.100 0.020 0.000 0.629 174 G HN 0.866 nan 8.290 nan 0.000 0.517 175 S N -0.441 115.271 115.700 0.021 0.000 2.640 175 S HA 0.800 5.271 4.470 0.001 0.000 0.262 175 S C 0.436 175.052 174.600 0.026 0.000 1.232 175 S CA 0.261 58.473 58.200 0.020 0.000 0.988 175 S CB 1.826 65.039 63.200 0.022 0.000 1.034 175 S HN 1.919 nan 8.310 nan 0.000 0.569 176 V N -2.125 117.805 119.914 0.027 0.000 3.040 176 V HA 0.774 4.895 4.120 0.001 0.000 0.312 176 V C -1.199 174.931 176.094 0.059 0.000 1.115 176 V CA -1.008 61.314 62.300 0.036 0.000 0.998 176 V CB 1.516 33.342 31.823 0.004 0.000 1.042 176 V HN 0.963 nan 8.190 nan 0.000 0.433 177 Q N 2.184 122.047 119.800 0.106 0.000 2.348 177 Q HA 0.625 4.966 4.340 0.001 0.000 0.265 177 Q C -1.323 174.775 176.000 0.162 0.000 0.998 177 Q CA -0.278 55.619 55.803 0.157 0.000 0.831 177 Q CB 1.329 30.199 28.738 0.220 0.000 1.251 177 Q HN 0.908 nan 8.270 nan 0.000 0.456 178 L N 2.713 123.994 121.223 0.097 0.000 2.397 178 L HA 0.686 5.027 4.340 0.001 0.000 0.271 178 L C -0.321 176.551 176.870 0.005 0.000 1.148 178 L CA -0.450 54.402 54.840 0.019 0.000 0.825 178 L CB 1.141 43.195 42.059 -0.008 0.000 1.117 178 L HN 0.840 nan 8.230 nan 0.000 0.456 179 A N 2.460 125.207 122.820 -0.121 0.000 2.466 179 A HA 0.325 4.645 4.320 0.001 0.000 0.291 179 A C -1.046 176.407 177.584 -0.218 0.000 1.234 179 A CA -0.594 51.222 52.037 -0.369 0.000 0.752 179 A CB 0.632 19.387 19.000 -0.409 0.000 1.153 179 A HN 0.600 nan 8.150 nan 0.000 0.458 180 D N 1.720 121.999 120.400 -0.203 0.000 2.336 180 D HA 0.346 4.986 4.640 0.001 0.000 0.249 180 D C -0.437 175.718 176.300 -0.241 0.000 1.213 180 D CA 0.460 54.379 54.000 -0.134 0.000 0.870 180 D CB 0.188 41.020 40.800 0.053 0.000 1.076 180 D HN 0.548 nan 8.370 nan 0.000 0.483 181 H N 2.840 121.507 119.070 -0.671 0.000 2.517 181 H HA 0.319 4.876 4.556 0.001 0.000 0.317 181 H C -0.733 174.116 175.328 -0.799 0.000 1.080 181 H CA -0.136 55.450 56.048 -0.770 0.000 1.301 181 H CB 0.493 29.346 29.762 -1.515 0.000 1.425 181 H HN 0.333 nan 8.280 nan 0.000 0.471 182 Y N 1.566 121.807 120.300 -0.098 0.000 2.326 182 Y HA 0.286 4.837 4.550 0.001 0.000 0.331 182 Y C 0.036 175.956 175.900 0.034 0.000 0.962 182 Y CA -0.651 57.456 58.100 0.011 0.000 1.167 182 Y CB 1.542 40.044 38.460 0.071 0.000 1.148 182 Y HN 0.544 nan 8.280 nan 0.000 0.463 183 Q N 3.990 123.901 119.800 0.186 0.000 2.375 183 Q HA 0.534 4.874 4.340 0.001 0.000 0.271 183 Q C -1.538 174.553 176.000 0.153 0.000 1.074 183 Q CA -0.963 54.955 55.803 0.191 0.000 0.808 183 Q CB 2.199 31.102 28.738 0.274 0.000 1.327 183 Q HN 0.800 nan 8.270 nan 0.000 0.441 184 Q N 2.045 121.921 119.800 0.128 0.000 2.331 184 Q HA 0.585 4.926 4.340 0.001 0.000 0.272 184 Q C -1.598 174.448 176.000 0.076 0.000 1.062 184 Q CA -0.964 54.880 55.803 0.068 0.000 0.806 184 Q CB 1.795 30.567 28.738 0.057 0.000 1.312 184 Q HN 0.479 nan 8.270 nan 0.000 0.431 185 N N 1.146 119.838 118.700 -0.014 0.000 2.284 185 N HA 0.636 5.376 4.740 0.001 0.000 0.300 185 N C -1.556 173.939 175.510 -0.024 0.000 1.047 185 N CA -0.320 52.749 53.050 0.032 0.000 0.821 185 N CB 2.399 40.849 38.487 -0.061 0.000 1.337 185 N HN 0.776 nan 8.380 nan 0.000 0.482 186 T N -1.772 112.901 114.554 0.197 0.000 2.909 186 T HA 0.637 4.988 4.350 0.001 0.000 0.299 186 T C -3.090 171.830 174.700 0.367 0.000 1.073 186 T CA -2.071 60.162 62.100 0.221 0.000 0.999 186 T CB 2.284 71.230 68.868 0.131 0.000 1.098 186 T HN 0.113 nan 8.240 nan 0.000 0.477 187 P HA 0.409 nan 4.420 nan 0.000 0.274 187 P C -0.562 176.842 177.300 0.172 0.000 1.231 187 P CA -0.572 62.680 63.100 0.254 0.000 0.790 187 P CB 0.633 32.428 31.700 0.159 0.000 0.951 188 I N 1.194 121.847 120.570 0.139 0.000 2.342 188 I HA 0.503 4.673 4.170 0.001 0.000 0.291 188 I C 1.068 177.226 176.117 0.067 0.000 1.010 188 I CA 0.572 61.927 61.300 0.093 0.000 1.308 188 I CB 0.294 38.336 38.000 0.071 0.000 1.400 188 I HN 0.658 nan 8.210 nan 0.000 0.488 189 G N 5.217 114.051 108.800 0.056 0.000 2.712 189 G HA2 -0.189 3.772 3.960 0.001 0.000 0.683 189 G HA3 -0.189 3.772 3.960 0.001 0.000 0.683 189 G C -0.397 174.527 174.900 0.039 0.000 1.320 189 G CA -0.126 44.999 45.100 0.041 0.000 0.847 189 G HN 0.847 nan 8.290 nan 0.000 0.553 190 D N -0.511 119.906 120.400 0.028 0.000 2.424 190 D HA 0.458 5.098 4.640 0.001 0.000 0.220 190 D C 1.270 177.579 176.300 0.016 0.000 1.150 190 D CA 0.805 54.819 54.000 0.024 0.000 0.831 190 D CB 0.097 40.908 40.800 0.020 0.000 0.981 190 D HN 0.874 nan 8.370 nan 0.000 0.500 191 G N 1.146 109.954 108.800 0.013 0.000 2.653 191 G HA2 0.428 4.389 3.960 0.001 0.000 0.265 191 G HA3 0.428 4.389 3.960 0.001 0.000 0.265 191 G C -1.986 172.911 174.900 -0.005 0.000 1.237 191 G CA -1.058 44.042 45.100 0.001 0.000 0.946 191 G HN 0.104 nan 8.290 nan 0.000 0.522 192 P HA 0.385 nan 4.420 nan 0.000 0.278 192 P C -0.497 176.773 177.300 -0.051 0.000 1.238 192 P CA -0.182 62.902 63.100 -0.026 0.000 0.794 192 P CB 1.482 33.163 31.700 -0.032 0.000 0.955 193 V N -0.215 119.672 119.914 -0.044 0.000 3.007 193 V HA 0.502 4.622 4.120 0.001 0.000 0.311 193 V C -0.526 175.541 176.094 -0.046 0.000 1.120 193 V CA -1.192 61.054 62.300 -0.091 0.000 0.980 193 V CB 1.946 33.734 31.823 -0.059 0.000 1.033 193 V HN 0.295 nan 8.190 nan 0.000 0.429 194 L N 3.738 124.909 121.223 -0.087 0.000 2.261 194 L HA 0.477 4.817 4.340 0.001 0.000 0.289 194 L C -0.399 176.482 176.870 0.019 0.000 1.059 194 L CA -0.270 54.523 54.840 -0.078 0.000 0.816 194 L CB 0.957 42.916 42.059 -0.167 0.000 1.191 194 L HN 0.505 nan 8.230 nan 0.000 0.431 195 L N 6.330 127.557 121.223 0.007 0.000 2.276 195 L HA 0.453 4.794 4.340 0.001 0.000 0.286 195 L C -1.867 175.001 176.870 -0.005 0.000 1.061 195 L CA -1.682 53.161 54.840 0.005 0.000 0.807 195 L CB 1.097 43.145 42.059 -0.017 0.000 1.177 195 L HN 0.386 nan 8.230 nan 0.000 0.429 196 P HA 0.240 nan 4.420 nan 0.000 0.282 196 P C -1.107 176.321 177.300 0.214 0.000 1.259 196 P CA -0.654 62.577 63.100 0.218 0.000 0.826 196 P CB 1.398 33.287 31.700 0.314 0.000 1.064 197 D N 0.205 120.809 120.400 0.340 0.000 2.344 197 D HA 0.130 4.771 4.640 0.001 0.000 0.244 197 D C 0.405 176.742 176.300 0.063 0.000 1.134 197 D CA -0.015 54.052 54.000 0.111 0.000 0.930 197 D CB 0.073 40.891 40.800 0.028 0.000 1.175 197 D HN 0.309 nan 8.370 nan 0.000 0.437 198 N N 1.542 120.206 118.700 -0.059 0.000 2.356 198 N HA -0.001 4.740 4.740 0.001 0.000 0.252 198 N C 0.108 175.524 175.510 -0.157 0.000 1.241 198 N CA 0.512 53.412 53.050 -0.250 0.000 0.861 198 N CB 0.339 38.664 38.487 -0.270 0.000 1.075 198 N HN 0.496 nan 8.380 nan 0.000 0.461 199 H N 0.434 119.245 119.070 -0.431 0.000 2.905 199 H HA 0.257 4.814 4.556 0.001 0.000 0.280 199 H C -1.644 173.473 175.328 -0.351 0.000 1.445 199 H CA -0.725 55.140 56.048 -0.306 0.000 1.165 199 H CB 0.573 30.240 29.762 -0.159 0.000 1.857 199 H HN 0.394 nan 8.280 nan 0.000 0.567 200 Y N -0.103 120.214 120.300 0.028 0.000 2.468 200 Y HA 0.552 5.103 4.550 0.000 0.000 0.342 200 Y C -0.031 175.823 175.900 -0.076 0.000 1.021 200 Y CA -0.956 57.128 58.100 -0.027 0.000 1.079 200 Y CB 2.391 40.870 38.460 0.031 0.000 1.226 200 Y HN 0.264 nan 8.280 nan 0.000 0.460 201 L N 2.974 124.225 121.223 0.047 0.000 2.325 201 L HA 0.498 4.839 4.340 0.001 0.000 0.281 201 L C -1.272 175.464 176.870 -0.222 0.000 1.004 201 L CA -0.590 54.151 54.840 -0.166 0.000 0.823 201 L CB 1.318 43.251 42.059 -0.210 0.000 1.236 201 L HN 0.676 nan 8.230 nan 0.000 0.415 202 c N 3.016 121.424 118.600 -0.319 0.000 2.303 202 c HA 0.566 5.137 4.570 0.001 0.000 0.326 202 c C -0.330 173.546 174.090 -0.357 0.000 1.285 202 c CA -0.796 55.390 56.329 -0.238 0.000 1.675 202 c CB 0.096 42.521 42.510 -0.142 0.000 2.289 202 c HN 0.465 nan 8.230 nan 0.000 0.512 203 Y N 1.533 121.722 120.300 -0.186 0.000 2.446 203 Y HA 0.567 5.117 4.550 0.001 0.000 0.338 203 Y C 0.378 176.292 175.900 0.023 0.000 1.055 203 Y CA -0.545 57.500 58.100 -0.092 0.000 1.101 203 Y CB 1.007 39.367 38.460 -0.166 0.000 1.221 203 Y HN 0.556 nan 8.280 nan 0.000 0.460 204 Q N 1.683 121.637 119.800 0.258 0.000 2.274 204 Q HA 0.608 4.948 4.340 0.001 0.000 0.268 204 Q C -1.457 174.702 176.000 0.264 0.000 1.015 204 Q CA -0.711 55.242 55.803 0.251 0.000 0.775 204 Q CB 2.422 31.296 28.738 0.226 0.000 1.256 204 Q HN 0.640 nan 8.270 nan 0.000 0.442 205 S N 1.063 116.910 115.700 0.245 0.000 2.538 205 S HA 0.844 5.314 4.470 0.001 0.000 0.288 205 S C -1.251 173.429 174.600 0.134 0.000 1.108 205 S CA -0.745 57.540 58.200 0.142 0.000 0.971 205 S CB 1.833 65.031 63.200 -0.003 0.000 1.041 205 S HN 0.640 nan 8.310 nan 0.000 0.483 206 A N 3.078 125.939 122.820 0.068 0.000 2.356 206 A HA 0.797 5.118 4.320 0.001 0.000 0.310 206 A C -1.002 176.563 177.584 -0.032 0.000 1.075 206 A CA -0.671 51.394 52.037 0.048 0.000 0.746 206 A CB 0.651 19.696 19.000 0.074 0.000 1.221 206 A HN 0.774 nan 8.150 nan 0.000 0.443 207 L N 2.368 123.522 121.223 -0.114 0.000 2.317 207 L HA 0.751 5.091 4.340 0.001 0.000 0.281 207 L C 0.485 177.270 176.870 -0.141 0.000 1.024 207 L CA -0.388 54.283 54.840 -0.282 0.000 0.810 207 L CB 1.737 43.323 42.059 -0.788 0.000 1.240 207 L HN 0.934 nan 8.230 nan 0.000 0.427 208 S N 1.546 117.271 115.700 0.042 0.000 2.752 208 S HA 0.692 5.162 4.470 0.001 0.000 0.284 208 S C -1.283 173.447 174.600 0.216 0.000 1.189 208 S CA -1.133 57.182 58.200 0.192 0.000 0.835 208 S CB 2.525 65.782 63.200 0.095 0.000 1.192 208 S HN 0.366 nan 8.310 nan 0.000 0.506 209 K N 0.930 121.421 120.400 0.152 0.000 2.328 209 K HA 0.502 4.823 4.320 0.001 0.000 0.246 209 K C -1.586 175.148 176.600 0.223 0.000 0.955 209 K CA -0.557 55.826 56.287 0.160 0.000 0.817 209 K CB 1.706 34.237 32.500 0.052 0.000 1.208 209 K HN 0.806 nan 8.250 nan 0.000 0.432 210 D N 2.504 123.124 120.400 0.366 0.000 2.317 210 D HA 0.164 4.804 4.640 0.001 0.000 0.252 210 D C -1.664 174.658 176.300 0.036 0.000 1.174 210 D CA -2.005 52.030 54.000 0.058 0.000 0.866 210 D CB 1.323 42.023 40.800 -0.167 0.000 1.127 210 D HN 0.031 nan 8.370 nan 0.000 0.467 211 P HA -0.120 nan 4.420 nan 0.000 0.217 211 P C 0.398 177.693 177.300 -0.008 0.000 1.151 211 P CA 1.093 64.201 63.100 0.013 0.000 0.849 211 P CB 0.280 31.983 31.700 0.004 0.000 0.787 212 N N -1.307 117.367 118.700 -0.043 0.000 2.205 212 N HA 0.021 4.761 4.740 0.001 0.000 0.201 212 N C 0.236 175.695 175.510 -0.086 0.000 1.128 212 N CA 0.081 53.100 53.050 -0.052 0.000 0.867 212 N CB 0.198 38.655 38.487 -0.049 0.000 0.996 212 N HN 0.177 nan 8.380 nan 0.000 0.503 213 E N 1.901 122.006 120.200 -0.158 0.000 2.180 213 E HA 0.085 4.435 4.350 0.001 0.000 0.283 213 E C 0.702 177.231 176.600 -0.119 0.000 1.061 213 E CA -0.055 56.190 56.400 -0.258 0.000 0.861 213 E CB 0.585 29.850 29.700 -0.725 0.000 1.056 213 E HN -0.178 nan 8.360 nan 0.000 0.407 214 K N 3.593 123.958 120.400 -0.058 0.000 2.314 214 K HA 0.109 4.429 4.320 0.001 0.000 0.198 214 K C 0.288 176.918 176.600 0.050 0.000 1.045 214 K CA 0.413 56.703 56.287 0.006 0.000 0.988 214 K CB 0.042 32.541 32.500 -0.002 0.000 0.783 214 K HN 0.402 nan 8.250 nan 0.000 0.484 215 R N 1.568 122.097 120.500 0.048 0.000 2.615 215 R HA 0.068 4.409 4.340 0.001 0.000 0.270 215 R C -0.038 176.412 176.300 0.250 0.000 1.081 215 R CA -0.560 55.607 56.100 0.112 0.000 1.154 215 R CB 0.297 30.650 30.300 0.089 0.000 1.063 215 R HN -0.057 nan 8.270 nan 0.000 0.519 216 D N 1.926 122.479 120.400 0.255 0.000 2.425 216 D HA -0.004 4.637 4.640 0.001 0.000 0.247 216 D C -0.501 176.109 176.300 0.518 0.000 1.147 216 D CA 0.750 54.962 54.000 0.354 0.000 0.879 216 D CB 0.408 41.390 40.800 0.302 0.000 1.179 216 D HN 0.551 nan 8.370 nan 0.000 0.456 217 H N 1.425 120.600 119.070 0.175 0.000 2.932 217 H HA 0.462 5.018 4.556 0.001 0.000 0.307 217 H C -1.690 173.104 175.328 -0.889 0.000 1.391 217 H CA -1.112 54.791 56.048 -0.241 0.000 1.130 217 H CB 0.680 30.368 29.762 -0.124 0.000 1.836 217 H HN 0.445 nan 8.280 nan 0.000 0.522 218 M N 2.226 121.245 119.600 -0.968 0.000 2.324 218 M HA 0.465 4.946 4.480 0.001 0.000 0.288 218 M C -2.053 174.174 176.300 -0.121 0.000 1.097 218 M CA -0.784 54.106 55.300 -0.684 0.000 0.928 218 M CB 2.114 34.186 32.600 -0.879 0.000 1.648 218 M HN 0.383 nan 8.290 nan 0.000 0.460 219 V N 5.200 125.109 119.914 -0.008 0.000 2.427 219 V HA 0.574 4.695 4.120 0.001 0.000 0.286 219 V C -0.893 175.213 176.094 0.019 0.000 1.034 219 V CA -0.703 61.608 62.300 0.017 0.000 0.893 219 V CB 1.552 33.398 31.823 0.038 0.000 0.982 219 V HN 0.770 nan 8.190 nan 0.000 0.452 220 L N 6.356 127.597 121.223 0.030 0.000 2.362 220 L HA 0.761 5.101 4.340 0.001 0.000 0.275 220 L C -1.163 175.692 176.870 -0.026 0.000 0.998 220 L CA -0.445 54.415 54.840 0.034 0.000 0.820 220 L CB 1.707 43.873 42.059 0.178 0.000 1.270 220 L HN 0.604 nan 8.230 nan 0.000 0.415 221 L N 4.382 125.580 121.223 -0.041 0.000 2.349 221 L HA 0.677 5.018 4.340 0.001 0.000 0.278 221 L C -0.980 175.831 176.870 -0.098 0.000 0.996 221 L CA 0.108 54.891 54.840 -0.095 0.000 0.825 221 L CB 1.552 43.591 42.059 -0.033 0.000 1.243 221 L HN 0.830 nan 8.230 nan 0.000 0.412 222 E N 3.681 123.748 120.200 -0.221 0.000 2.293 222 E HA 0.555 4.905 4.350 0.001 0.000 0.270 222 E C -1.912 174.483 176.600 -0.342 0.000 0.879 222 E CA -0.590 55.735 56.400 -0.125 0.000 0.756 222 E CB 1.510 31.202 29.700 -0.015 0.000 1.208 222 E HN 0.516 nan 8.360 nan 0.000 0.428 223 F N 2.549 122.530 119.950 0.052 0.000 2.518 223 F HA 0.474 5.002 4.527 0.001 0.000 0.323 223 F C -0.785 174.989 175.800 -0.043 0.000 1.129 223 F CA -0.658 57.355 58.000 0.022 0.000 0.920 223 F CB 2.001 41.014 39.000 0.021 0.000 1.160 223 F HN 0.150 nan 8.300 nan 0.000 0.440 224 V N 2.423 122.367 119.914 0.049 0.000 2.577 224 V HA 0.639 4.760 4.120 0.001 0.000 0.303 224 V C -0.632 175.360 176.094 -0.169 0.000 1.042 224 V CA -0.627 61.537 62.300 -0.227 0.000 0.872 224 V CB 2.087 33.697 31.823 -0.355 0.000 0.998 224 V HN 0.780 nan 8.190 nan 0.000 0.423 225 T N 3.450 117.859 114.554 -0.243 0.000 2.881 225 T HA 0.746 5.096 4.350 0.001 0.000 0.290 225 T C -0.028 174.497 174.700 -0.293 0.000 1.000 225 T CA -0.327 61.653 62.100 -0.200 0.000 0.978 225 T CB 1.873 70.677 68.868 -0.108 0.000 0.997 225 T HN 0.959 nan 8.240 nan 0.000 0.443 226 A N 2.138 124.701 122.820 -0.428 0.000 2.302 226 A HA 0.973 5.293 4.320 0.001 0.000 0.285 226 A C 0.112 177.527 177.584 -0.280 0.000 1.105 226 A CA -0.394 51.340 52.037 -0.504 0.000 0.816 226 A CB 0.410 18.582 19.000 -1.380 0.000 1.067 226 A HN 1.335 nan 8.150 nan 0.000 0.489 227 A N -0.796 121.963 122.820 -0.101 0.000 2.566 227 A HA 0.756 5.076 4.320 0.001 0.000 0.290 227 A C 0.421 178.073 177.584 0.113 0.000 1.071 227 A CA 0.068 52.093 52.037 -0.019 0.000 0.658 227 A CB 0.197 19.201 19.000 0.007 0.000 1.285 227 A HN 2.622 nan 8.150 nan 0.000 0.427 228 G N -1.023 107.849 108.800 0.121 0.000 2.253 228 G HA2 -0.053 3.907 3.960 0.001 0.000 0.209 228 G HA3 -0.053 3.907 3.960 0.001 0.000 0.209 228 G C 0.048 175.013 174.900 0.108 0.000 0.997 228 G CA 0.099 45.319 45.100 0.199 0.000 0.640 228 G HN 1.018 nan 8.290 nan 0.000 0.496 229 I N 2.437 123.017 120.570 0.016 0.000 2.474 229 I HA 0.349 4.519 4.170 0.001 0.000 0.287 229 I C 1.389 177.578 176.117 0.120 0.000 1.048 229 I CA -0.028 61.253 61.300 -0.033 0.000 1.383 229 I CB 0.916 38.755 38.000 -0.267 0.000 1.412 229 I HN 0.149 nan 8.210 nan 0.000 0.531 230 T N 6.609 121.230 114.554 0.112 0.000 2.946 230 T HA 0.040 4.391 4.350 0.001 0.000 0.311 230 T C 0.823 175.671 174.700 0.247 0.000 1.063 230 T CA 0.690 62.891 62.100 0.167 0.000 1.139 230 T CB 0.107 69.041 68.868 0.110 0.000 0.994 230 T HN 0.898 nan 8.240 nan 0.000 0.547 231 H N 1.410 120.458 119.070 -0.035 0.000 1.868 231 H HA 0.277 4.834 4.556 0.001 0.000 0.128 231 H C 0.252 175.510 175.328 -0.117 0.000 1.004 231 H CA 0.388 56.371 56.048 -0.108 0.000 0.631 231 H CB -0.087 29.431 29.762 -0.406 0.000 0.500 231 H HN 0.935 nan 8.280 nan 0.000 0.286 232 G N 0.000 108.355 108.800 -0.741 0.000 5.446 232 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 232 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 232 G CA 0.000 nan 45.100 nan 0.000 0.502 232 G HN 0.000 nan 8.290 nan 0.000 0.925