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 3gtv_1_F DATA FIRST_RESID 1 DATA SEQUENCE ATKAVCVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFHVHEF DATA SEQUENCE GDNTAGCTSA GPHFNPLSRK HGGPKDEERH VGDLGNVTAG KDGVANVSIE DATA SEQUENCE DRVISLSGEH SIIGRTMVVH EKQDDLGKGG NEESTKTGNA GSRLACGVIG DATA SEQUENCE IAQ 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.621 177.584 0.062 0.000 1.274 1 A CA 0.000 52.069 52.037 0.053 0.000 0.836 1 A CB 0.000 19.036 19.000 0.060 0.000 0.831 2 T N 1.554 116.147 114.554 0.064 0.000 2.898 2 T HA 0.530 4.881 4.350 0.000 0.000 0.301 2 T C 0.044 174.801 174.700 0.095 0.000 1.049 2 T CA 0.093 62.232 62.100 0.065 0.000 1.095 2 T CB 0.705 69.604 68.868 0.052 0.000 0.976 2 T HN 0.663 nan 8.240 nan 0.000 0.539 3 K N 0.157 120.609 120.400 0.087 0.000 2.550 3 K HA 0.620 4.941 4.320 0.000 0.000 0.252 3 K C -1.488 175.163 176.600 0.085 0.000 0.943 3 K CA -0.576 55.781 56.287 0.116 0.000 0.806 3 K CB 1.761 34.328 32.500 0.113 0.000 1.289 3 K HN 0.790 nan 8.250 nan 0.000 0.435 4 A N 2.035 124.929 122.820 0.124 0.000 2.479 4 A HA 0.877 5.197 4.320 0.000 0.000 0.296 4 A C -1.620 176.083 177.584 0.199 0.000 1.121 4 A CA -0.700 51.394 52.037 0.095 0.000 0.743 4 A CB 2.053 21.020 19.000 -0.055 0.000 1.323 4 A HN 0.427 nan 8.150 nan 0.000 0.415 5 V N -0.828 119.178 119.914 0.154 0.000 3.114 5 V HA 0.704 4.824 4.120 0.000 0.000 0.308 5 V C -1.354 174.834 176.094 0.156 0.000 1.168 5 V CA -0.340 62.042 62.300 0.137 0.000 1.015 5 V CB 1.837 33.665 31.823 0.008 0.000 1.050 5 V HN 1.611 nan 8.190 nan 0.000 0.433 6 C N 4.443 123.830 119.300 0.145 0.000 2.783 6 C HA 0.840 5.300 4.460 0.000 0.000 0.312 6 C C -1.062 173.952 174.990 0.041 0.000 1.182 6 C CA -0.252 58.839 59.018 0.121 0.000 1.432 6 C CB 1.194 29.083 27.740 0.249 0.000 1.933 6 C HN 0.829 nan 8.230 nan 0.000 0.473 7 V N 6.550 126.477 119.914 0.022 0.000 2.409 7 V HA 0.472 4.592 4.120 0.000 0.000 0.291 7 V C -0.346 175.752 176.094 0.006 0.000 1.020 7 V CA -0.299 62.003 62.300 0.003 0.000 0.848 7 V CB 1.447 33.266 31.823 -0.006 0.000 0.990 7 V HN 0.741 nan 8.190 nan 0.000 0.430 8 L N 5.880 127.106 121.223 0.005 0.000 2.289 8 L HA 0.636 4.977 4.340 0.000 0.000 0.285 8 L C 0.071 176.934 176.870 -0.012 0.000 1.049 8 L CA -0.051 54.790 54.840 0.002 0.000 0.804 8 L CB 1.012 43.083 42.059 0.019 0.000 1.195 8 L HN 0.554 nan 8.230 nan 0.000 0.428 9 K N 1.366 121.755 120.400 -0.019 0.000 2.536 9 K HA 0.856 5.176 4.320 0.000 0.000 0.269 9 K C -0.437 176.146 176.600 -0.028 0.000 0.965 9 K CA -0.861 55.413 56.287 -0.022 0.000 0.860 9 K CB 2.582 35.071 32.500 -0.018 0.000 1.423 9 K HN 0.697 nan 8.250 nan 0.000 0.438 10 G N -0.178 108.607 108.800 -0.026 0.000 2.815 10 G HA2 0.170 4.130 3.960 0.000 0.000 0.305 10 G HA3 0.170 4.130 3.960 0.000 0.000 0.305 10 G C -0.831 174.057 174.900 -0.019 0.000 1.277 10 G CA -0.435 44.649 45.100 -0.027 0.000 0.795 10 G HN 0.496 nan 8.290 nan 0.000 0.528 11 D N -0.207 120.183 120.400 -0.016 0.000 2.349 11 D HA 0.195 4.835 4.640 0.000 0.000 0.215 11 D C 1.373 177.668 176.300 -0.008 0.000 1.016 11 D CA 0.904 54.898 54.000 -0.010 0.000 0.870 11 D CB 0.788 41.584 40.800 -0.007 0.000 0.917 11 D HN 0.440 nan 8.370 nan 0.000 0.524 12 G N 0.899 109.694 108.800 -0.009 0.000 3.008 12 G HA2 0.364 4.324 3.960 0.000 0.000 0.181 12 G HA3 0.364 4.324 3.960 0.000 0.000 0.181 12 G C -1.762 173.131 174.900 -0.012 0.000 1.309 12 G CA -0.582 44.514 45.100 -0.007 0.000 1.009 12 G HN -0.107 nan 8.290 nan 0.000 0.584 13 P HA 0.186 nan 4.420 nan 0.000 0.245 13 P C 0.075 177.359 177.300 -0.026 0.000 1.206 13 P CA -0.083 63.008 63.100 -0.016 0.000 0.781 13 P CB 0.256 31.949 31.700 -0.013 0.000 0.994 14 V N 2.551 122.446 119.914 -0.032 0.000 2.470 14 V HA 0.221 4.341 4.120 0.000 0.000 0.276 14 V C 0.344 176.415 176.094 -0.038 0.000 1.040 14 V CA 0.134 62.406 62.300 -0.046 0.000 1.008 14 V CB -0.226 31.562 31.823 -0.057 0.000 0.990 14 V HN 0.282 nan 8.190 nan 0.000 0.477 15 Q N 3.941 123.717 119.800 -0.040 0.000 2.438 15 Q HA 0.788 5.128 4.340 0.000 0.000 0.272 15 Q C -0.629 175.351 176.000 -0.033 0.000 0.994 15 Q CA -0.744 55.041 55.803 -0.031 0.000 0.887 15 Q CB 2.391 31.114 28.738 -0.025 0.000 1.432 15 Q HN 0.750 nan 8.270 nan 0.000 0.392 16 G N 1.236 110.020 108.800 -0.027 0.000 2.619 16 G HA2 0.671 4.632 3.960 0.000 0.000 0.305 16 G HA3 0.671 4.632 3.960 0.000 0.000 0.305 16 G C -1.637 173.243 174.900 -0.033 0.000 1.330 16 G CA -0.853 44.227 45.100 -0.034 0.000 0.789 16 G HN 0.569 nan 8.290 nan 0.000 0.487 17 I N 0.899 121.436 120.570 -0.055 0.000 2.499 17 I HA 0.394 4.564 4.170 0.000 0.000 0.288 17 I C -1.042 174.987 176.117 -0.146 0.000 1.048 17 I CA -0.713 60.540 61.300 -0.079 0.000 1.062 17 I CB 2.005 39.957 38.000 -0.080 0.000 1.238 17 I HN 0.136 nan 8.210 nan 0.000 0.426 18 I N 5.616 126.083 120.570 -0.170 0.000 2.433 18 I HA 0.400 4.570 4.170 0.000 0.000 0.292 18 I C -0.344 175.439 176.117 -0.556 0.000 1.001 18 I CA -0.582 60.511 61.300 -0.344 0.000 1.119 18 I CB 1.713 39.594 38.000 -0.199 0.000 1.289 18 I HN 0.541 nan 8.210 nan 0.000 0.438 19 N N 5.511 123.636 118.700 -0.958 0.000 2.443 19 N HA 0.645 5.385 4.740 0.000 0.000 0.293 19 N C -1.279 173.534 175.510 -1.161 0.000 1.159 19 N CA -0.316 52.086 53.050 -1.080 0.000 0.904 19 N CB 2.419 39.879 38.487 -1.711 0.000 1.214 19 N HN 0.237 nan 8.380 nan 0.000 0.513 20 F N 0.019 119.719 119.950 -0.417 0.000 2.565 20 F HA 0.382 4.909 4.527 0.000 0.000 0.313 20 F C 0.199 176.051 175.800 0.088 0.000 1.091 20 F CA -0.713 57.238 58.000 -0.081 0.000 0.915 20 F CB 2.263 41.247 39.000 -0.025 0.000 1.208 20 F HN 0.327 nan 8.300 nan 0.000 0.453 21 E N 2.221 122.684 120.200 0.438 0.000 2.307 21 E HA 0.255 4.606 4.350 0.000 0.000 0.280 21 E C -1.871 174.883 176.600 0.257 0.000 0.900 21 E CA -0.600 56.021 56.400 0.369 0.000 0.790 21 E CB 1.874 31.880 29.700 0.510 0.000 1.261 21 E HN 0.735 nan 8.360 nan 0.000 0.405 22 Q N 4.612 124.520 119.800 0.181 0.000 2.337 22 Q HA 0.252 4.592 4.340 0.000 0.000 0.264 22 Q C 0.030 176.088 176.000 0.096 0.000 1.007 22 Q CA -0.592 55.290 55.803 0.131 0.000 0.727 22 Q CB 0.961 29.768 28.738 0.115 0.000 1.256 22 Q HN 0.442 nan 8.270 nan 0.000 0.467 23 K N 1.207 121.654 120.400 0.080 0.000 2.167 23 K HA 0.099 4.419 4.320 0.000 0.000 0.203 23 K C 0.132 176.760 176.600 0.046 0.000 1.052 23 K CA 0.745 57.068 56.287 0.059 0.000 0.956 23 K CB 0.507 33.035 32.500 0.046 0.000 0.735 23 K HN 0.493 nan 8.250 nan 0.000 0.451 24 E N 0.269 120.496 120.200 0.045 0.000 2.212 24 E HA 0.150 4.500 4.350 0.000 0.000 0.270 24 E C 0.537 177.160 176.600 0.038 0.000 0.956 24 E CA -0.240 56.181 56.400 0.036 0.000 0.825 24 E CB 2.044 31.762 29.700 0.029 0.000 1.167 24 E HN -0.185 nan 8.360 nan 0.000 0.400 25 S N 1.168 116.886 115.700 0.030 0.000 2.345 25 S HA -0.149 4.321 4.470 0.000 0.000 0.220 25 S C 1.125 175.741 174.600 0.027 0.000 1.031 25 S CA 1.275 59.492 58.200 0.028 0.000 0.996 25 S CB 0.013 63.226 63.200 0.021 0.000 0.882 25 S HN 0.412 nan 8.310 nan 0.000 0.445 26 N N 0.885 119.597 118.700 0.020 0.000 2.453 26 N HA 0.303 5.044 4.740 0.000 0.000 0.270 26 N C -0.133 175.390 175.510 0.021 0.000 1.195 26 N CA -0.016 53.043 53.050 0.015 0.000 0.902 26 N CB 0.291 38.778 38.487 -0.001 0.000 1.186 26 N HN 0.334 nan 8.380 nan 0.000 0.510 27 G N -0.146 108.674 108.800 0.033 0.000 2.557 27 G HA2 0.485 4.446 3.960 0.000 0.000 0.302 27 G HA3 0.485 4.446 3.960 0.000 0.000 0.302 27 G C -2.691 172.242 174.900 0.055 0.000 1.311 27 G CA -1.241 43.882 45.100 0.039 0.000 1.030 27 G HN 0.123 nan 8.290 nan 0.000 0.509 28 P HA 0.288 nan 4.420 nan 0.000 0.271 28 P C -0.565 176.800 177.300 0.108 0.000 1.218 28 P CA -0.324 62.824 63.100 0.078 0.000 0.780 28 P CB 1.262 33.001 31.700 0.065 0.000 0.901 29 V N 3.474 123.472 119.914 0.140 0.000 2.370 29 V HA 0.250 4.370 4.120 0.000 0.000 0.283 29 V C 0.505 176.731 176.094 0.221 0.000 1.023 29 V CA -0.572 61.846 62.300 0.197 0.000 0.857 29 V CB 1.054 33.016 31.823 0.233 0.000 0.985 29 V HN 0.433 nan 8.190 nan 0.000 0.443 30 K N 3.931 124.485 120.400 0.257 0.000 2.276 30 K HA 0.534 4.854 4.320 0.000 0.000 0.285 30 K C -1.155 175.681 176.600 0.394 0.000 1.062 30 K CA -0.307 56.156 56.287 0.292 0.000 0.918 30 K CB 1.182 33.827 32.500 0.243 0.000 1.055 30 K HN 0.517 nan 8.250 nan 0.000 0.477 31 V N 6.200 126.278 119.914 0.275 0.000 2.350 31 V HA 0.467 4.587 4.120 0.000 0.000 0.285 31 V C -1.024 175.151 176.094 0.134 0.000 1.014 31 V CA -0.657 61.672 62.300 0.049 0.000 0.831 31 V CB 0.294 32.160 31.823 0.070 0.000 1.000 31 V HN 0.896 nan 8.190 nan 0.000 0.433 32 W N 3.927 125.097 121.300 -0.218 0.000 3.217 32 W HA 0.934 5.594 4.660 0.000 0.000 0.323 32 W C -0.146 176.275 176.519 -0.163 0.000 1.216 32 W CA -0.073 57.180 57.345 -0.154 0.000 1.194 32 W CB 1.383 30.785 29.460 -0.098 0.000 1.397 32 W HN 0.897 nan 8.180 nan 0.000 0.537 33 G N 0.684 109.458 108.800 -0.044 0.000 2.441 33 G HA2 0.519 4.480 3.960 0.000 0.000 0.225 33 G HA3 0.519 4.480 3.960 0.000 0.000 0.225 33 G C -1.339 173.523 174.900 -0.064 0.000 1.200 33 G CA -0.151 44.866 45.100 -0.139 0.000 0.947 33 G HN 1.487 nan 8.290 nan 0.000 0.484 34 S N -1.059 114.587 115.700 -0.089 0.000 2.535 34 S HA 0.723 5.193 4.470 0.000 0.000 0.272 34 S C -1.671 172.880 174.600 -0.082 0.000 1.149 34 S CA -0.662 57.494 58.200 -0.074 0.000 0.888 34 S CB 1.266 64.443 63.200 -0.039 0.000 1.110 34 S HN 0.950 nan 8.310 nan 0.000 0.463 35 I N 4.081 124.596 120.570 -0.091 0.000 2.499 35 I HA 0.462 4.632 4.170 0.000 0.000 0.288 35 I C -0.251 175.817 176.117 -0.081 0.000 1.048 35 I CA -0.748 60.502 61.300 -0.085 0.000 1.062 35 I CB 2.235 40.172 38.000 -0.105 0.000 1.238 35 I HN 0.766 nan 8.210 nan 0.000 0.426 36 K N 3.596 123.957 120.400 -0.065 0.000 2.211 36 K HA 0.826 5.146 4.320 0.000 0.000 0.237 36 K C 0.688 177.250 176.600 -0.063 0.000 1.002 36 K CA -0.109 56.145 56.287 -0.056 0.000 0.885 36 K CB 1.823 34.300 32.500 -0.038 0.000 1.136 36 K HN 0.752 nan 8.250 nan 0.000 0.448 37 G N 0.049 108.817 108.800 -0.053 0.000 2.175 37 G HA2 -0.216 3.745 3.960 0.000 0.000 0.244 37 G HA3 -0.216 3.745 3.960 0.000 0.000 0.244 37 G C -0.174 174.689 174.900 -0.062 0.000 0.982 37 G CA 0.214 45.286 45.100 -0.047 0.000 0.641 37 G HN 0.392 nan 8.290 nan 0.000 0.527 38 L N 1.640 122.802 121.223 -0.101 0.000 2.421 38 L HA 0.597 4.937 4.340 0.000 0.000 0.263 38 L C 1.499 178.357 176.870 -0.020 0.000 1.122 38 L CA -0.272 54.470 54.840 -0.163 0.000 0.804 38 L CB 1.080 42.889 42.059 -0.417 0.000 1.150 38 L HN 0.327 nan 8.230 nan 0.000 0.457 39 T N -1.832 112.781 114.554 0.098 0.000 2.918 39 T HA 0.126 4.476 4.350 0.000 0.000 0.302 39 T C -0.015 174.837 174.700 0.253 0.000 1.045 39 T CA -0.791 61.410 62.100 0.168 0.000 1.114 39 T CB 0.967 69.940 68.868 0.176 0.000 0.965 39 T HN 0.638 nan 8.240 nan 0.000 0.540 40 E N 0.958 121.237 120.200 0.131 0.000 2.442 40 E HA 0.397 4.748 4.350 0.000 0.000 0.262 40 E C 0.804 177.461 176.600 0.094 0.000 1.004 40 E CA 0.757 57.219 56.400 0.104 0.000 0.928 40 E CB -0.467 29.264 29.700 0.052 0.000 0.937 40 E HN 1.146 nan 8.360 nan 0.000 0.446 41 G N 2.399 111.248 108.800 0.081 0.000 2.352 41 G HA2 -0.147 3.813 3.960 0.000 0.000 0.324 41 G HA3 -0.147 3.813 3.960 0.000 0.000 0.324 41 G C -0.994 173.907 174.900 0.001 0.000 1.249 41 G CA -0.510 44.595 45.100 0.008 0.000 1.053 41 G HN 0.551 nan 8.290 nan 0.000 0.492 42 L N 1.290 122.448 121.223 -0.108 0.000 2.350 42 L HA 0.572 4.912 4.340 0.000 0.000 0.275 42 L C -0.011 176.701 176.870 -0.263 0.000 1.099 42 L CA -0.685 54.109 54.840 -0.077 0.000 0.808 42 L CB 1.205 43.242 42.059 -0.037 0.000 1.149 42 L HN 0.571 nan 8.230 nan 0.000 0.442 43 H N 1.658 120.756 119.070 0.046 0.000 2.840 43 H HA 0.181 4.737 4.556 0.000 0.000 0.340 43 H C 0.028 175.421 175.328 0.107 0.000 1.004 43 H CA -0.635 55.462 56.048 0.082 0.000 1.288 43 H CB 2.048 31.851 29.762 0.068 0.000 1.607 43 H HN 0.784 nan 8.280 nan 0.000 0.522 44 G N 1.869 110.809 108.800 0.233 0.000 2.368 44 G HA2 0.084 4.044 3.960 0.000 0.000 0.233 44 G HA3 0.084 4.044 3.960 0.000 0.000 0.233 44 G C -0.804 174.145 174.900 0.082 0.000 1.267 44 G CA 0.247 45.425 45.100 0.129 0.000 0.873 44 G HN 0.417 nan 8.290 nan 0.000 0.539 45 F N 3.001 122.627 119.950 -0.540 0.000 2.902 45 F HA 0.453 4.980 4.527 0.000 0.000 0.368 45 F C -0.460 175.086 175.800 -0.424 0.000 1.202 45 F CA -0.971 56.837 58.000 -0.319 0.000 1.109 45 F CB 0.955 39.888 39.000 -0.111 0.000 1.418 45 F HN 0.622 nan 8.300 nan 0.000 0.527 46 H N 2.549 121.514 119.070 -0.175 0.000 2.821 46 H HA 0.674 5.230 4.556 0.000 0.000 0.373 46 H C -1.079 174.139 175.328 -0.184 0.000 1.165 46 H CA -1.421 54.484 56.048 -0.239 0.000 1.154 46 H CB 2.017 31.491 29.762 -0.480 0.000 1.765 46 H HN 0.176 nan 8.280 nan 0.000 0.549 47 V N 2.858 122.757 119.914 -0.025 0.000 2.432 47 V HA 0.095 4.215 4.120 0.000 0.000 0.271 47 V C 0.322 176.433 176.094 0.027 0.000 1.046 47 V CA -0.381 61.930 62.300 0.018 0.000 0.945 47 V CB -0.154 31.682 31.823 0.022 0.000 0.992 47 V HN 0.719 nan 8.190 nan 0.000 0.471 48 H N 2.736 121.814 119.070 0.014 0.000 2.488 48 H HA 0.245 4.802 4.556 0.000 0.000 0.347 48 H C 0.869 176.128 175.328 -0.115 0.000 1.174 48 H CA -0.434 55.628 56.048 0.023 0.000 1.307 48 H CB 2.214 32.012 29.762 0.059 0.000 1.517 48 H HN 0.722 nan 8.280 nan 0.000 0.554 49 E N 1.567 121.685 120.200 -0.137 0.000 2.072 49 E HA -0.095 4.255 4.350 0.000 0.000 0.191 49 E C -0.427 175.845 176.600 -0.547 0.000 0.985 49 E CA 0.985 57.109 56.400 -0.460 0.000 0.801 49 E CB 0.287 29.494 29.700 -0.821 0.000 0.750 49 E HN 0.231 nan 8.360 nan 0.000 0.452 50 F N -0.790 119.159 119.950 -0.003 0.000 2.450 50 F HA 0.409 4.937 4.527 0.000 0.000 0.332 50 F C 0.974 176.747 175.800 -0.046 0.000 1.093 50 F CA -0.906 57.072 58.000 -0.037 0.000 1.003 50 F CB 1.689 40.681 39.000 -0.013 0.000 1.151 50 F HN -0.174 nan 8.300 nan 0.000 0.474 51 G N 1.132 110.009 108.800 0.128 0.000 3.581 51 G HA2 0.094 4.054 3.960 0.000 0.000 0.255 51 G HA3 0.094 4.054 3.960 0.000 0.000 0.255 51 G C -0.749 174.179 174.900 0.047 0.000 1.121 51 G CA -0.092 45.033 45.100 0.042 0.000 1.739 51 G HN 0.488 nan 8.290 nan 0.000 0.646 52 D N 0.169 120.617 120.400 0.081 0.000 2.425 52 D HA 0.128 4.769 4.640 0.000 0.000 0.240 52 D C 0.068 176.382 176.300 0.024 0.000 1.080 52 D CA -0.586 53.435 54.000 0.036 0.000 0.836 52 D CB 0.748 41.559 40.800 0.019 0.000 1.125 52 D HN 0.178 nan 8.370 nan 0.000 0.525 53 N N 2.550 121.251 118.700 0.001 0.000 2.235 53 N HA -0.049 4.691 4.740 0.000 0.000 0.231 53 N C 1.070 176.573 175.510 -0.011 0.000 1.177 53 N CA 0.092 53.138 53.050 -0.007 0.000 0.874 53 N CB 0.591 39.070 38.487 -0.014 0.000 1.097 53 N HN 0.454 nan 8.380 nan 0.000 0.518 54 T N -2.227 112.319 114.554 -0.013 0.000 2.759 54 T HA -0.069 4.281 4.350 0.000 0.000 0.269 54 T C 1.357 176.049 174.700 -0.014 0.000 1.042 54 T CA 1.218 63.308 62.100 -0.017 0.000 1.140 54 T CB -0.103 68.751 68.868 -0.023 0.000 0.864 54 T HN 0.162 nan 8.240 nan 0.000 0.455 55 A N 0.592 123.405 122.820 -0.011 0.000 2.637 55 A HA 0.732 5.052 4.320 0.000 0.000 0.293 55 A C 1.134 178.713 177.584 -0.008 0.000 1.216 55 A CA 0.130 52.162 52.037 -0.008 0.000 0.956 55 A CB -0.653 18.343 19.000 -0.006 0.000 1.174 55 A HN 1.330 nan 8.150 nan 0.000 0.525 56 G N -1.483 107.309 108.800 -0.012 0.000 2.627 56 G HA2 -0.210 3.750 3.960 0.000 0.000 0.214 56 G HA3 -0.210 3.750 3.960 0.000 0.000 0.214 56 G C 0.799 175.683 174.900 -0.026 0.000 1.331 56 G CA -0.370 44.719 45.100 -0.019 0.000 0.891 56 G HN 0.641 nan 8.290 nan 0.000 0.539 57 C N -0.418 118.855 119.300 -0.044 0.000 2.419 57 C HA 0.042 4.502 4.460 0.000 0.000 0.281 57 C C 3.148 178.096 174.990 -0.071 0.000 1.336 57 C CA 1.945 60.915 59.018 -0.080 0.000 1.770 57 C CB -1.524 26.146 27.740 -0.116 0.000 1.929 57 C HN 0.892 nan 8.230 nan 0.000 0.509 58 T N 1.207 115.742 114.554 -0.031 0.000 2.849 58 T HA -0.141 4.209 4.350 0.000 0.000 0.270 58 T C 1.818 176.537 174.700 0.031 0.000 1.066 58 T CA 1.918 64.019 62.100 0.002 0.000 1.130 58 T CB -0.234 68.641 68.868 0.011 0.000 0.864 58 T HN 0.659 nan 8.240 nan 0.000 0.481 59 S N 1.064 116.780 115.700 0.027 0.000 2.522 59 S HA 0.183 4.653 4.470 0.000 0.000 0.227 59 S C 2.343 177.022 174.600 0.131 0.000 0.986 59 S CA 0.472 58.706 58.200 0.056 0.000 0.929 59 S CB -0.166 63.047 63.200 0.022 0.000 0.769 59 S HN 0.568 nan 8.310 nan 0.000 0.529 60 A N 1.400 124.280 122.820 0.101 0.000 2.121 60 A HA 0.422 4.742 4.320 0.000 0.000 0.218 60 A C 1.556 179.286 177.584 0.243 0.000 1.154 60 A CA 0.992 53.116 52.037 0.145 0.000 0.679 60 A CB -1.055 17.946 19.000 0.001 0.000 0.795 60 A HN 0.825 nan 8.150 nan 0.000 0.458 61 G N -1.249 107.702 108.800 0.253 0.000 2.553 61 G HA2 -0.136 3.824 3.960 0.000 0.000 0.242 61 G HA3 -0.136 3.824 3.960 0.000 0.000 0.242 61 G C -2.804 172.242 174.900 0.244 0.000 1.277 61 G CA -0.191 45.056 45.100 0.245 0.000 0.910 61 G HN 0.500 nan 8.290 nan 0.000 0.576 62 P HA 0.395 nan 4.420 nan 0.000 0.279 62 P C -0.157 177.058 177.300 -0.142 0.000 1.276 62 P CA -0.595 62.477 63.100 -0.046 0.000 0.801 62 P CB 0.164 31.759 31.700 -0.175 0.000 1.127 63 H N -0.848 117.935 119.070 -0.478 0.000 3.001 63 H HA -0.015 4.541 4.556 0.000 0.000 0.334 63 H C 0.107 175.244 175.328 -0.319 0.000 1.034 63 H CA -0.664 55.061 56.048 -0.538 0.000 1.420 63 H CB -0.136 29.369 29.762 -0.429 0.000 1.405 63 H HN 0.294 nan 8.280 nan 0.000 0.593 64 F N 3.497 123.311 119.950 -0.227 0.000 2.593 64 F HA -0.094 4.433 4.527 0.000 0.000 0.393 64 F C 0.313 175.984 175.800 -0.215 0.000 1.037 64 F CA -0.168 57.694 58.000 -0.231 0.000 1.195 64 F CB -0.240 38.651 39.000 -0.182 0.000 1.034 64 F HN 0.532 nan 8.300 nan 0.000 0.552 65 N N 7.698 126.117 118.700 -0.468 0.000 2.673 65 N HA 0.319 5.059 4.740 0.000 0.000 0.265 65 N C -2.238 173.012 175.510 -0.433 0.000 1.709 65 N CA -1.288 51.482 53.050 -0.468 0.000 0.792 65 N CB 0.575 38.823 38.487 -0.400 0.000 1.286 65 N HN 0.255 nan 8.380 nan 0.000 0.506 66 P HA 0.011 nan 4.420 nan 0.000 0.233 66 P C 0.603 177.781 177.300 -0.203 0.000 1.167 66 P CA 0.608 63.478 63.100 -0.383 0.000 0.770 66 P CB 0.609 32.013 31.700 -0.494 0.000 0.837 67 L N -1.005 120.098 121.223 -0.199 0.000 2.728 67 L HA 0.186 4.526 4.340 0.000 0.000 0.238 67 L C 0.347 177.189 176.870 -0.047 0.000 1.143 67 L CA -0.087 54.709 54.840 -0.074 0.000 0.937 67 L CB -0.311 41.729 42.059 -0.031 0.000 1.225 67 L HN -0.194 nan 8.230 nan 0.000 0.507 68 S N 0.563 116.227 115.700 -0.060 0.000 3.631 68 S HA -0.199 4.271 4.470 0.000 0.000 0.366 68 S C 0.521 175.129 174.600 0.013 0.000 0.993 68 S CA 0.599 58.786 58.200 -0.022 0.000 1.167 68 S CB -1.076 62.112 63.200 -0.020 0.000 0.909 68 S HN 0.403 nan 8.310 nan 0.000 0.478 69 R N 1.229 121.756 120.500 0.046 0.000 2.606 69 R HA 0.629 4.969 4.340 0.000 0.000 0.249 69 R C 0.595 176.935 176.300 0.067 0.000 1.127 69 R CA -0.394 55.724 56.100 0.030 0.000 1.133 69 R CB 0.557 30.847 30.300 -0.016 0.000 1.243 69 R HN 0.269 nan 8.270 nan 0.000 0.558 70 K N -0.157 120.199 120.400 -0.074 0.000 2.132 70 K HA 0.166 4.486 4.320 0.000 0.000 0.241 70 K C -0.616 175.639 176.600 -0.574 0.000 1.000 70 K CA -0.780 55.417 56.287 -0.151 0.000 0.911 70 K CB 0.807 33.266 32.500 -0.067 0.000 1.093 70 K HN 0.528 nan 8.250 nan 0.000 0.460 71 H N -0.411 118.264 119.070 -0.659 0.000 2.964 71 H HA 0.208 4.764 4.556 0.000 0.000 0.328 71 H C -0.076 175.070 175.328 -0.303 0.000 1.030 71 H CA 0.994 56.662 56.048 -0.633 0.000 1.445 71 H CB 0.391 30.027 29.762 -0.210 0.000 1.449 71 H HN 0.666 nan 8.280 nan 0.000 0.581 72 G N 2.136 110.422 108.800 -0.856 0.000 2.975 72 G HA2 0.526 4.487 3.960 0.000 0.000 0.291 72 G HA3 0.526 4.487 3.960 0.000 0.000 0.291 72 G C -0.397 174.186 174.900 -0.529 0.000 1.334 72 G CA -0.543 44.225 45.100 -0.554 0.000 0.843 72 G HN 0.884 nan 8.290 nan 0.000 0.548 73 G N -1.122 107.538 108.800 -0.234 0.000 2.488 73 G HA2 0.540 4.500 3.960 0.000 0.000 0.318 73 G HA3 0.540 4.500 3.960 0.000 0.000 0.318 73 G C -1.536 173.324 174.900 -0.067 0.000 1.188 73 G CA -1.110 43.927 45.100 -0.105 0.000 0.944 73 G HN 0.282 nan 8.290 nan 0.000 0.495 74 P HA -0.060 nan 4.420 nan 0.000 0.219 74 P C 1.401 178.705 177.300 0.007 0.000 1.146 74 P CA 0.967 64.078 63.100 0.018 0.000 0.808 74 P CB 0.290 32.022 31.700 0.055 0.000 0.779 75 K N -0.953 119.446 120.400 -0.002 0.000 2.426 75 K HA 0.113 4.433 4.320 0.000 0.000 0.193 75 K C 0.180 176.771 176.600 -0.016 0.000 1.028 75 K CA 0.274 56.559 56.287 -0.002 0.000 1.047 75 K CB -0.547 31.953 32.500 0.001 0.000 0.821 75 K HN 0.242 nan 8.250 nan 0.000 0.513 76 D N 0.947 121.326 120.400 -0.035 0.000 2.329 76 D HA 0.071 4.711 4.640 0.000 0.000 0.246 76 D C 1.145 177.420 176.300 -0.042 0.000 1.111 76 D CA -0.185 53.786 54.000 -0.047 0.000 0.941 76 D CB 1.164 41.916 40.800 -0.080 0.000 1.169 76 D HN -0.114 nan 8.370 nan 0.000 0.441 77 E N 0.105 120.282 120.200 -0.039 0.000 2.122 77 E HA -0.062 4.288 4.350 0.000 0.000 0.190 77 E C -0.076 176.496 176.600 -0.047 0.000 0.977 77 E CA 0.559 56.940 56.400 -0.032 0.000 0.820 77 E CB 0.352 30.038 29.700 -0.023 0.000 0.770 77 E HN 0.349 nan 8.360 nan 0.000 0.462 78 E N 2.056 122.217 120.200 -0.065 0.000 1.814 78 E HA 0.065 4.415 4.350 0.000 0.000 0.264 78 E C -0.197 176.312 176.600 -0.153 0.000 1.179 78 E CA 0.099 56.443 56.400 -0.093 0.000 0.972 78 E CB 0.022 29.670 29.700 -0.086 0.000 1.077 78 E HN 0.223 nan 8.360 nan 0.000 0.417 79 R N 0.877 121.283 120.500 -0.156 0.000 2.774 79 R HA 0.464 4.804 4.340 0.000 0.000 0.272 79 R C -0.483 175.712 176.300 -0.175 0.000 1.000 79 R CA -0.863 55.099 56.100 -0.231 0.000 0.906 79 R CB 1.041 31.250 30.300 -0.152 0.000 1.227 79 R HN 0.230 nan 8.270 nan 0.000 0.468 80 H N -0.048 118.974 119.070 -0.080 0.000 2.690 80 H HA 0.038 4.594 4.556 0.000 0.000 0.365 80 H C 1.160 176.410 175.328 -0.130 0.000 1.142 80 H CA -0.499 55.487 56.048 -0.103 0.000 1.417 80 H CB 1.347 31.094 29.762 -0.026 0.000 1.446 80 H HN 0.279 nan 8.280 nan 0.000 0.599 81 V N 2.235 122.073 119.914 -0.127 0.000 2.324 81 V HA -0.223 3.897 4.120 0.000 0.000 0.250 81 V C 2.217 178.318 176.094 0.012 0.000 1.060 81 V CA 2.381 64.582 62.300 -0.164 0.000 1.042 81 V CB -0.666 30.817 31.823 -0.566 0.000 0.650 81 V HN 1.060 nan 8.190 nan 0.000 0.450 82 G N -0.663 108.170 108.800 0.054 0.000 3.210 82 G HA2 -0.028 3.933 3.960 0.000 0.000 0.220 82 G HA3 -0.028 3.933 3.960 0.000 0.000 0.220 82 G C -0.007 174.934 174.900 0.068 0.000 1.200 82 G CA -0.156 45.002 45.100 0.096 0.000 0.834 82 G HN 0.425 nan 8.290 nan 0.000 0.524 83 D N 0.860 121.315 120.400 0.092 0.000 2.453 83 D HA 0.221 4.861 4.640 0.000 0.000 0.223 83 D C 1.205 177.584 176.300 0.132 0.000 1.183 83 D CA -0.076 53.998 54.000 0.124 0.000 0.933 83 D CB 1.204 41.998 40.800 -0.010 0.000 1.038 83 D HN 0.137 nan 8.370 nan 0.000 0.513 84 L N 0.997 122.328 121.223 0.180 0.000 2.640 84 L HA 0.240 4.580 4.340 0.000 0.000 0.230 84 L C 1.591 178.581 176.870 0.200 0.000 1.123 84 L CA -0.140 54.811 54.840 0.185 0.000 0.900 84 L CB -0.114 42.085 42.059 0.232 0.000 1.146 84 L HN 0.524 nan 8.230 nan 0.000 0.484 85 G N 1.018 109.936 108.800 0.198 0.000 2.523 85 G HA2 -0.265 3.695 3.960 0.000 0.000 0.271 85 G HA3 -0.265 3.695 3.960 0.000 0.000 0.271 85 G C -0.136 174.852 174.900 0.147 0.000 1.146 85 G CA -0.347 44.858 45.100 0.175 0.000 0.961 85 G HN 0.267 nan 8.290 nan 0.000 0.549 86 N N 0.490 119.262 118.700 0.121 0.000 2.361 86 N HA 0.602 5.342 4.740 0.000 0.000 0.302 86 N C 0.151 175.686 175.510 0.041 0.000 1.074 86 N CA 0.317 53.424 53.050 0.095 0.000 0.850 86 N CB 2.055 40.586 38.487 0.073 0.000 1.228 86 N HN 1.168 nan 8.380 nan 0.000 0.491 87 V N -0.959 118.959 119.914 0.008 0.000 2.732 87 V HA 0.702 4.822 4.120 0.000 0.000 0.310 87 V C 0.170 176.268 176.094 0.007 0.000 1.053 87 V CA -0.514 61.732 62.300 -0.091 0.000 0.957 87 V CB 1.588 33.226 31.823 -0.308 0.000 1.018 87 V HN 0.523 nan 8.190 nan 0.000 0.452 88 T N 2.899 117.445 114.554 -0.013 0.000 2.779 88 T HA 0.766 5.117 4.350 0.000 0.000 0.280 88 T C -0.063 174.651 174.700 0.025 0.000 0.987 88 T CA 0.026 62.142 62.100 0.028 0.000 0.966 88 T CB 1.358 70.232 68.868 0.009 0.000 0.933 88 T HN 1.316 nan 8.240 nan 0.000 0.442 89 A N 2.737 125.602 122.820 0.074 0.000 2.271 89 A HA 0.795 5.116 4.320 0.000 0.000 0.317 89 A C 0.870 178.476 177.584 0.036 0.000 1.245 89 A CA -0.664 51.399 52.037 0.042 0.000 0.857 89 A CB 0.440 19.474 19.000 0.056 0.000 1.175 89 A HN 0.964 nan 8.150 nan 0.000 0.512 90 G N 0.918 109.725 108.800 0.012 0.000 2.661 90 G HA2 0.181 4.141 3.960 0.000 0.000 0.272 90 G HA3 0.181 4.141 3.960 0.000 0.000 0.272 90 G C 0.697 175.607 174.900 0.017 0.000 1.296 90 G CA -0.260 44.847 45.100 0.011 0.000 0.998 90 G HN 0.784 nan 8.290 nan 0.000 0.553 91 K N -0.832 119.575 120.400 0.013 0.000 2.288 91 K HA -0.064 4.256 4.320 0.000 0.000 0.201 91 K C 1.796 178.401 176.600 0.009 0.000 1.048 91 K CA 0.758 57.053 56.287 0.014 0.000 0.956 91 K CB -0.030 32.477 32.500 0.010 0.000 0.746 91 K HN 0.429 nan 8.250 nan 0.000 0.461 92 D N 0.543 120.945 120.400 0.004 0.000 2.203 92 D HA -0.176 4.464 4.640 0.000 0.000 0.199 92 D C 1.335 177.632 176.300 -0.005 0.000 0.997 92 D CA 1.841 55.840 54.000 -0.002 0.000 0.863 92 D CB -0.087 40.709 40.800 -0.006 0.000 0.928 92 D HN 0.451 nan 8.370 nan 0.000 0.458 93 G N -1.372 107.427 108.800 -0.003 0.000 2.175 93 G HA2 -0.255 3.705 3.960 0.000 0.000 0.244 93 G HA3 -0.255 3.705 3.960 0.000 0.000 0.244 93 G C 0.264 175.143 174.900 -0.034 0.000 0.982 93 G CA 0.363 45.455 45.100 -0.013 0.000 0.641 93 G HN 0.358 nan 8.290 nan 0.000 0.527 94 V N 1.467 121.365 119.914 -0.028 0.000 2.383 94 V HA 0.708 4.828 4.120 0.000 0.000 0.275 94 V C 0.683 176.751 176.094 -0.044 0.000 1.036 94 V CA -0.026 62.251 62.300 -0.039 0.000 0.889 94 V CB 1.375 33.181 31.823 -0.028 0.000 0.985 94 V HN 1.087 nan 8.190 nan 0.000 0.459 95 A N 5.122 127.901 122.820 -0.070 0.000 2.280 95 A HA 0.484 4.805 4.320 0.000 0.000 0.320 95 A C 0.227 177.755 177.584 -0.094 0.000 1.366 95 A CA -0.619 51.369 52.037 -0.082 0.000 0.938 95 A CB -0.073 18.855 19.000 -0.120 0.000 1.157 95 A HN 0.770 nan 8.150 nan 0.000 0.536 96 N N 2.739 121.399 118.700 -0.068 0.000 2.663 96 N HA 0.153 4.893 4.740 0.000 0.000 0.250 96 N C -0.266 175.198 175.510 -0.076 0.000 1.129 96 N CA 0.027 53.044 53.050 -0.056 0.000 0.995 96 N CB 1.105 39.577 38.487 -0.026 0.000 1.324 96 N HN 0.365 nan 8.380 nan 0.000 0.512 97 V N 1.244 121.082 119.914 -0.128 0.000 2.585 97 V HA 0.084 4.204 4.120 0.000 0.000 0.296 97 V C 0.838 176.904 176.094 -0.047 0.000 1.035 97 V CA 0.242 62.436 62.300 -0.177 0.000 1.084 97 V CB 0.915 32.527 31.823 -0.351 0.000 0.953 97 V HN 0.572 nan 8.190 nan 0.000 0.483 98 S N 6.048 121.732 115.700 -0.027 0.000 2.609 98 S HA 0.636 5.106 4.470 0.000 0.000 0.250 98 S C -1.044 173.580 174.600 0.039 0.000 1.112 98 S CA -0.488 57.739 58.200 0.046 0.000 1.102 98 S CB 0.195 63.413 63.200 0.029 0.000 1.124 98 S HN 0.536 nan 8.310 nan 0.000 0.460 99 I N 2.730 123.347 120.570 0.079 0.000 3.002 99 I HA 0.619 4.789 4.170 0.000 0.000 0.310 99 I C -0.390 175.795 176.117 0.114 0.000 1.087 99 I CA -0.672 60.683 61.300 0.091 0.000 1.017 99 I CB 2.294 40.371 38.000 0.128 0.000 1.226 99 I HN 0.592 nan 8.210 nan 0.000 0.443 100 E N 2.744 123.006 120.200 0.103 0.000 2.278 100 E HA 0.407 4.757 4.350 0.000 0.000 0.272 100 E C -2.028 174.636 176.600 0.106 0.000 0.890 100 E CA -0.533 55.932 56.400 0.107 0.000 0.770 100 E CB 2.148 31.892 29.700 0.072 0.000 1.212 100 E HN 0.573 nan 8.360 nan 0.000 0.415 101 D N 2.200 122.676 120.400 0.125 0.000 2.879 101 D HA 0.333 4.973 4.640 0.000 0.000 0.236 101 D C 0.082 176.447 176.300 0.109 0.000 1.171 101 D CA -0.424 53.647 54.000 0.118 0.000 0.868 101 D CB 1.287 42.174 40.800 0.146 0.000 1.598 101 D HN 0.372 nan 8.370 nan 0.000 0.497 102 R N 2.090 122.642 120.500 0.087 0.000 2.334 102 R HA 0.173 4.513 4.340 0.000 0.000 0.212 102 R C 1.082 177.429 176.300 0.078 0.000 0.897 102 R CA 0.070 56.213 56.100 0.072 0.000 1.056 102 R CB 0.595 30.924 30.300 0.048 0.000 1.046 102 R HN 0.268 nan 8.270 nan 0.000 0.513 103 V N 2.003 121.979 119.914 0.102 0.000 2.492 103 V HA 0.025 4.145 4.120 0.000 0.000 0.241 103 V C 1.298 177.521 176.094 0.216 0.000 1.041 103 V CA 0.642 63.027 62.300 0.142 0.000 1.057 103 V CB -0.029 31.868 31.823 0.123 0.000 0.711 103 V HN 0.220 nan 8.190 nan 0.000 0.468 104 I N -1.069 119.611 120.570 0.183 0.000 2.836 104 I HA 0.452 4.622 4.170 0.000 0.000 0.285 104 I C 0.138 176.360 176.117 0.174 0.000 1.174 104 I CA 0.639 62.059 61.300 0.200 0.000 1.405 104 I CB 0.801 38.906 38.000 0.175 0.000 1.385 104 I HN 0.093 nan 8.210 nan 0.000 0.594 105 S N 3.547 119.347 115.700 0.167 0.000 2.661 105 S HA 0.608 5.078 4.470 0.000 0.000 0.285 105 S C 0.041 174.675 174.600 0.058 0.000 1.138 105 S CA -0.942 57.327 58.200 0.115 0.000 0.855 105 S CB 1.659 64.928 63.200 0.115 0.000 1.136 105 S HN 0.717 nan 8.310 nan 0.000 0.484 106 L N 2.153 123.399 121.223 0.039 0.000 2.769 106 L HA 0.378 4.718 4.340 0.000 0.000 0.240 106 L C 0.024 176.896 176.870 0.003 0.000 1.163 106 L CA -0.107 54.729 54.840 -0.006 0.000 0.962 106 L CB 0.064 42.126 42.059 0.006 0.000 1.258 106 L HN 0.675 nan 8.230 nan 0.000 0.513 107 S N -1.810 113.906 115.700 0.027 0.000 2.567 107 S HA 0.788 5.258 4.470 0.000 0.000 0.270 107 S C -0.186 174.443 174.600 0.049 0.000 1.152 107 S CA -0.180 58.037 58.200 0.028 0.000 0.835 107 S CB 2.093 65.308 63.200 0.025 0.000 1.115 107 S HN 0.345 nan 8.310 nan 0.000 0.459 108 G N 1.853 110.681 108.800 0.047 0.000 2.681 108 G HA2 -0.153 3.808 3.960 0.000 0.000 0.220 108 G HA3 -0.153 3.808 3.960 0.000 0.000 0.220 108 G C 0.177 175.142 174.900 0.109 0.000 1.353 108 G CA 0.521 45.657 45.100 0.060 0.000 0.872 108 G HN 1.131 nan 8.290 nan 0.000 0.557 109 E N -0.656 119.618 120.200 0.123 0.000 2.171 109 E HA -0.112 4.238 4.350 0.000 0.000 0.197 109 E C 1.606 178.446 176.600 0.399 0.000 0.997 109 E CA 1.826 58.355 56.400 0.215 0.000 0.810 109 E CB -0.132 29.681 29.700 0.189 0.000 0.738 109 E HN 0.693 nan 8.360 nan 0.000 0.467 110 H N -0.375 118.782 119.070 0.144 0.000 2.487 110 H HA 0.276 4.832 4.556 0.000 0.000 0.290 110 H C -0.046 175.449 175.328 0.278 0.000 1.081 110 H CA -0.557 55.637 56.048 0.243 0.000 1.116 110 H CB 0.625 30.456 29.762 0.115 0.000 1.560 110 H HN -0.028 nan 8.280 nan 0.000 0.548 111 S N 1.739 117.584 115.700 0.241 0.000 2.510 111 S HA 0.051 4.521 4.470 0.000 0.000 0.279 111 S C 1.429 175.965 174.600 -0.107 0.000 1.284 111 S CA -0.633 57.603 58.200 0.061 0.000 1.059 111 S CB 0.076 63.285 63.200 0.015 0.000 0.901 111 S HN 0.537 nan 8.310 nan 0.000 0.491 112 I N 3.547 124.024 120.570 -0.155 0.000 3.883 112 I HA 0.361 4.531 4.170 0.000 0.000 0.326 112 I C -0.049 175.879 176.117 -0.316 0.000 1.283 112 I CA -0.420 60.698 61.300 -0.305 0.000 1.161 112 I CB -0.033 37.813 38.000 -0.256 0.000 1.012 112 I HN 0.414 nan 8.210 nan 0.000 0.421 113 I N 3.918 124.343 120.570 -0.240 0.000 2.587 113 I HA 0.109 4.279 4.170 0.000 0.000 0.284 113 I C 1.440 177.455 176.117 -0.169 0.000 1.134 113 I CA 1.253 62.434 61.300 -0.199 0.000 1.410 113 I CB -0.155 37.767 38.000 -0.131 0.000 1.392 113 I HN 0.612 nan 8.210 nan 0.000 0.545 114 G N 6.063 114.774 108.800 -0.149 0.000 2.141 114 G HA2 -0.235 3.725 3.960 0.000 0.000 0.242 114 G HA3 -0.235 3.725 3.960 0.000 0.000 0.242 114 G C 0.477 175.306 174.900 -0.120 0.000 0.982 114 G CA -0.218 44.816 45.100 -0.108 0.000 0.662 114 G HN 0.613 nan 8.290 nan 0.000 0.527 115 R N -0.837 119.555 120.500 -0.180 0.000 2.981 115 R HA 0.751 5.091 4.340 0.000 0.000 0.228 115 R C -0.605 175.623 176.300 -0.119 0.000 1.421 115 R CA -0.434 55.555 56.100 -0.185 0.000 1.073 115 R CB 0.692 30.779 30.300 -0.355 0.000 1.568 115 R HN 0.106 nan 8.270 nan 0.000 0.514 116 T N 1.676 116.186 114.554 -0.073 0.000 2.812 116 T HA 0.339 4.689 4.350 0.000 0.000 0.282 116 T C -0.378 174.318 174.700 -0.006 0.000 0.990 116 T CA -0.642 61.443 62.100 -0.026 0.000 0.960 116 T CB 1.091 69.960 68.868 0.003 0.000 0.948 116 T HN 0.140 nan 8.240 nan 0.000 0.438 117 M N 3.800 123.387 119.600 -0.022 0.000 2.146 117 M HA 0.408 4.889 4.480 0.000 0.000 0.357 117 M C -0.136 176.122 176.300 -0.070 0.000 1.261 117 M CA -0.670 54.593 55.300 -0.061 0.000 1.106 117 M CB 0.829 33.414 32.600 -0.024 0.000 1.612 117 M HN 0.492 nan 8.290 nan 0.000 0.470 118 V N 5.308 125.174 119.914 -0.081 0.000 2.656 118 V HA 0.708 4.828 4.120 0.000 0.000 0.307 118 V C -1.508 174.517 176.094 -0.115 0.000 1.051 118 V CA -0.773 61.437 62.300 -0.150 0.000 0.893 118 V CB 2.248 33.851 31.823 -0.368 0.000 0.999 118 V HN 0.621 nan 8.190 nan 0.000 0.426 119 V N 7.094 126.973 119.914 -0.059 0.000 2.427 119 V HA 0.627 4.747 4.120 0.000 0.000 0.286 119 V C -0.130 175.936 176.094 -0.047 0.000 1.034 119 V CA -0.155 62.199 62.300 0.089 0.000 0.893 119 V CB 1.084 33.003 31.823 0.160 0.000 0.982 119 V HN 1.069 nan 8.190 nan 0.000 0.452 120 H N 3.630 122.808 119.070 0.180 0.000 2.570 120 H HA 0.321 4.877 4.556 0.000 0.000 0.342 120 H C 0.613 176.093 175.328 0.254 0.000 1.245 120 H CA -0.142 56.024 56.048 0.196 0.000 1.318 120 H CB 1.815 31.718 29.762 0.236 0.000 1.694 120 H HN 0.787 nan 8.280 nan 0.000 0.592 121 E N 0.811 121.219 120.200 0.348 0.000 2.072 121 E HA -0.072 4.278 4.350 0.000 0.000 0.190 121 E C -0.257 176.468 176.600 0.209 0.000 0.982 121 E CA 1.069 57.633 56.400 0.272 0.000 0.803 121 E CB 0.401 30.208 29.700 0.178 0.000 0.755 121 E HN 0.409 nan 8.360 nan 0.000 0.453 122 K N -0.064 120.420 120.400 0.141 0.000 2.312 122 K HA 0.229 4.549 4.320 0.000 0.000 0.236 122 K C -0.430 176.170 176.600 0.000 0.000 1.079 122 K CA -0.770 55.523 56.287 0.010 0.000 0.900 122 K CB 1.138 33.656 32.500 0.030 0.000 1.297 122 K HN -0.092 nan 8.250 nan 0.000 0.498 123 Q N 1.512 121.290 119.800 -0.037 0.000 2.327 123 Q HA -0.006 4.335 4.340 0.000 0.000 0.254 123 Q C -1.011 175.027 176.000 0.063 0.000 0.952 123 Q CA -0.155 55.647 55.803 -0.002 0.000 0.884 123 Q CB 0.954 29.678 28.738 -0.023 0.000 1.224 123 Q HN 0.392 nan 8.270 nan 0.000 0.422 124 D N 2.659 123.129 120.400 0.116 0.000 2.316 124 D HA -0.003 4.637 4.640 0.000 0.000 0.245 124 D C -0.060 176.338 176.300 0.163 0.000 1.171 124 D CA -0.380 53.734 54.000 0.189 0.000 0.856 124 D CB 1.014 42.011 40.800 0.328 0.000 1.090 124 D HN 0.628 nan 8.370 nan 0.000 0.476 125 D N 3.791 124.274 120.400 0.139 0.000 2.349 125 D HA -0.061 4.579 4.640 0.000 0.000 0.224 125 D C 1.161 177.538 176.300 0.128 0.000 1.029 125 D CA -0.097 53.964 54.000 0.102 0.000 0.879 125 D CB -0.569 40.269 40.800 0.063 0.000 0.906 125 D HN 0.565 nan 8.370 nan 0.000 0.528 126 L N -1.349 120.006 121.223 0.219 0.000 4.001 126 L HA -0.228 4.112 4.340 0.000 0.000 0.413 126 L C 1.266 178.177 176.870 0.069 0.000 1.185 126 L CA 0.248 55.156 54.840 0.114 0.000 0.963 126 L CB -2.221 39.858 42.059 0.033 0.000 1.976 126 L HN 0.435 nan 8.230 nan 0.000 0.939 127 G N -0.443 108.499 108.800 0.237 0.000 2.136 127 G HA2 -0.297 3.663 3.960 0.000 0.000 0.242 127 G HA3 -0.297 3.663 3.960 0.000 0.000 0.242 127 G C 0.478 175.414 174.900 0.060 0.000 0.989 127 G CA 0.537 45.731 45.100 0.157 0.000 0.682 127 G HN 0.522 nan 8.290 nan 0.000 0.522 128 K N -0.136 120.297 120.400 0.055 0.000 2.537 128 K HA 0.370 4.690 4.320 0.000 0.000 0.206 128 K C 1.767 178.383 176.600 0.025 0.000 1.041 128 K CA 0.282 56.587 56.287 0.029 0.000 1.090 128 K CB 0.898 33.412 32.500 0.023 0.000 0.833 128 K HN 0.261 nan 8.250 nan 0.000 0.493 129 G N 0.116 108.932 108.800 0.028 0.000 3.088 129 G HA2 0.150 4.110 3.960 0.000 0.000 0.217 129 G HA3 0.150 4.110 3.960 0.000 0.000 0.217 129 G C 0.924 175.830 174.900 0.010 0.000 1.159 129 G CA 0.203 45.313 45.100 0.018 0.000 0.760 129 G HN 0.343 nan 8.290 nan 0.000 0.550 130 G N 0.375 109.181 108.800 0.010 0.000 2.168 130 G HA2 -0.298 3.662 3.960 0.000 0.000 0.257 130 G HA3 -0.298 3.662 3.960 0.000 0.000 0.257 130 G C 0.276 175.177 174.900 0.002 0.000 0.997 130 G CA 0.754 45.857 45.100 0.005 0.000 0.708 130 G HN 1.014 nan 8.290 nan 0.000 0.520 131 N N -1.716 116.985 118.700 0.001 0.000 3.167 131 N HA 0.512 5.253 4.740 0.000 0.000 0.323 131 N C 0.612 176.118 175.510 -0.007 0.000 1.478 131 N CA -0.417 52.631 53.050 -0.003 0.000 0.753 131 N CB 0.412 38.896 38.487 -0.005 0.000 1.721 131 N HN 0.012 nan 8.380 nan 0.000 0.618 132 E N -1.066 119.127 120.200 -0.011 0.000 2.250 132 E HA -0.012 4.338 4.350 0.000 0.000 0.192 132 E C 0.551 177.133 176.600 -0.029 0.000 0.986 132 E CA 0.251 56.642 56.400 -0.015 0.000 0.849 132 E CB 0.206 29.898 29.700 -0.013 0.000 0.797 132 E HN 0.458 nan 8.360 nan 0.000 0.482 133 E N 0.520 120.699 120.200 -0.036 0.000 2.118 133 E HA -0.166 4.184 4.350 0.000 0.000 0.195 133 E C 1.983 178.532 176.600 -0.086 0.000 0.992 133 E CA 0.669 57.032 56.400 -0.062 0.000 0.804 133 E CB -0.361 29.309 29.700 -0.050 0.000 0.741 133 E HN 0.070 nan 8.360 nan 0.000 0.458 134 S N 0.261 115.932 115.700 -0.048 0.000 2.359 134 S HA -0.170 4.301 4.470 0.000 0.000 0.223 134 S C 2.041 176.636 174.600 -0.008 0.000 1.039 134 S CA 2.370 60.553 58.200 -0.029 0.000 1.042 134 S CB -0.405 62.804 63.200 0.014 0.000 0.915 134 S HN 0.492 nan 8.310 nan 0.000 0.439 135 T N -2.009 112.550 114.554 0.008 0.000 3.163 135 T HA 0.222 4.572 4.350 0.000 0.000 0.260 135 T C 1.283 176.014 174.700 0.052 0.000 1.156 135 T CA 0.696 62.821 62.100 0.041 0.000 1.072 135 T CB -0.013 68.865 68.868 0.016 0.000 0.937 135 T HN 0.361 nan 8.240 nan 0.000 0.528 136 K N 0.639 121.016 120.400 -0.038 0.000 2.363 136 K HA 0.158 4.478 4.320 0.000 0.000 0.215 136 K C 2.267 178.665 176.600 -0.336 0.000 1.179 136 K CA 0.890 57.131 56.287 -0.077 0.000 0.856 136 K CB 0.441 32.871 32.500 -0.116 0.000 1.371 136 K HN 0.347 nan 8.250 nan 0.000 0.455 137 T N -2.897 111.385 114.554 -0.453 0.000 3.044 137 T HA 0.224 4.574 4.350 0.000 0.000 0.260 137 T C 1.202 175.494 174.700 -0.679 0.000 1.019 137 T CA 0.430 62.174 62.100 -0.593 0.000 0.921 137 T CB 0.888 69.558 68.868 -0.330 0.000 1.053 137 T HN 0.341 nan 8.240 nan 0.000 0.533 138 G N 2.548 110.864 108.800 -0.806 0.000 2.168 138 G HA2 -0.341 3.619 3.960 0.000 0.000 0.257 138 G HA3 -0.341 3.619 3.960 0.000 0.000 0.257 138 G C 0.418 175.243 174.900 -0.124 0.000 0.997 138 G CA 0.148 44.992 45.100 -0.427 0.000 0.708 138 G HN 0.636 nan 8.290 nan 0.000 0.520 139 N N -2.265 116.354 118.700 -0.135 0.000 2.725 139 N HA -0.264 4.476 4.740 0.000 0.000 0.249 139 N C 1.349 176.846 175.510 -0.021 0.000 1.103 139 N CA 1.537 54.553 53.050 -0.055 0.000 0.707 139 N CB -1.331 37.143 38.487 -0.021 0.000 1.043 139 N HN 1.572 nan 8.380 nan 0.000 0.553 140 A N -0.260 122.534 122.820 -0.044 0.000 2.238 140 A HA 0.465 4.785 4.320 0.000 0.000 0.208 140 A C 1.580 179.214 177.584 0.084 0.000 1.177 140 A CA 1.461 53.507 52.037 0.015 0.000 0.804 140 A CB -0.185 18.810 19.000 -0.008 0.000 0.823 140 A HN 1.107 nan 8.150 nan 0.000 0.482 141 G N -0.140 108.700 108.800 0.068 0.000 2.539 141 G HA2 -0.152 3.808 3.960 0.000 0.000 0.256 141 G HA3 -0.152 3.808 3.960 0.000 0.000 0.256 141 G C 0.496 175.535 174.900 0.232 0.000 1.233 141 G CA 0.445 45.619 45.100 0.123 0.000 0.936 141 G HN 1.777 nan 8.290 nan 0.000 0.571 142 S N -0.115 115.705 115.700 0.201 0.000 2.608 142 S HA 0.573 5.043 4.470 0.000 0.000 0.261 142 S C 0.472 175.200 174.600 0.213 0.000 1.314 142 S CA 0.422 58.732 58.200 0.183 0.000 0.992 142 S CB 0.864 64.125 63.200 0.102 0.000 0.935 142 S HN 0.868 nan 8.310 nan 0.000 0.564 143 R N 1.437 121.974 120.500 0.062 0.000 2.215 143 R HA 0.365 4.705 4.340 0.000 0.000 0.337 143 R C 0.392 176.643 176.300 -0.082 0.000 1.010 143 R CA -0.338 55.681 56.100 -0.135 0.000 0.871 143 R CB 0.360 30.543 30.300 -0.194 0.000 1.134 143 R HN 0.620 nan 8.270 nan 0.000 0.477 144 L N 1.211 122.393 121.223 -0.067 0.000 2.179 144 L HA 0.170 4.510 4.340 0.000 0.000 0.208 144 L C 0.850 177.689 176.870 -0.051 0.000 1.096 144 L CA 0.654 55.475 54.840 -0.031 0.000 0.779 144 L CB 0.009 42.063 42.059 -0.009 0.000 0.922 144 L HN 0.624 nan 8.230 nan 0.000 0.443 145 A N -0.936 121.837 122.820 -0.077 0.000 2.594 145 A HA 0.600 4.920 4.320 0.000 0.000 0.296 145 A C -1.076 176.460 177.584 -0.080 0.000 1.061 145 A CA -0.628 51.372 52.037 -0.062 0.000 0.689 145 A CB 1.144 20.120 19.000 -0.039 0.000 1.280 145 A HN 0.225 nan 8.150 nan 0.000 0.406 146 C N -0.650 118.612 119.300 -0.063 0.000 3.318 146 C HA 1.070 5.530 4.460 0.000 0.000 0.322 146 C C 0.102 175.072 174.990 -0.034 0.000 1.398 146 C CA -0.082 58.897 59.018 -0.065 0.000 1.339 146 C CB 1.236 28.913 27.740 -0.105 0.000 1.668 146 C HN 2.505 nan 8.230 nan 0.000 0.462 147 G N -0.128 108.658 108.800 -0.023 0.000 2.632 147 G HA2 0.604 4.564 3.960 0.000 0.000 0.292 147 G HA3 0.604 4.564 3.960 0.000 0.000 0.292 147 G C -1.659 173.235 174.900 -0.011 0.000 1.465 147 G CA -0.460 44.634 45.100 -0.010 0.000 0.824 147 G HN 1.306 nan 8.290 nan 0.000 0.509 148 V N 1.473 121.377 119.914 -0.016 0.000 2.530 148 V HA 0.289 4.409 4.120 0.000 0.000 0.282 148 V C 0.635 176.709 176.094 -0.034 0.000 1.048 148 V CA -0.362 61.920 62.300 -0.030 0.000 0.997 148 V CB 1.218 33.024 31.823 -0.028 0.000 0.987 148 V HN 0.552 nan 8.190 nan 0.000 0.477 149 I N 4.652 125.175 120.570 -0.078 0.000 2.421 149 I HA 0.385 4.555 4.170 0.000 0.000 0.291 149 I C 1.023 177.072 176.117 -0.112 0.000 1.089 149 I CA 0.660 61.884 61.300 -0.126 0.000 1.354 149 I CB 0.289 38.101 38.000 -0.313 0.000 1.413 149 I HN 0.746 nan 8.210 nan 0.000 0.513 150 G N 6.496 115.259 108.800 -0.062 0.000 2.454 150 G HA2 0.678 4.638 3.960 0.000 0.000 0.329 150 G HA3 0.678 4.638 3.960 0.000 0.000 0.329 150 G C -0.393 174.485 174.900 -0.036 0.000 1.177 150 G CA -0.873 44.199 45.100 -0.047 0.000 0.951 150 G HN 0.475 nan 8.290 nan 0.000 0.485 151 I N 1.196 121.749 120.570 -0.029 0.000 2.598 151 I HA 0.324 4.494 4.170 0.000 0.000 0.284 151 I C 0.898 177.017 176.117 0.003 0.000 1.140 151 I CA 0.157 61.449 61.300 -0.014 0.000 1.420 151 I CB 0.932 38.925 38.000 -0.011 0.000 1.387 151 I HN 0.483 nan 8.210 nan 0.000 0.553 152 A N 6.308 129.139 122.820 0.018 0.000 2.350 152 A HA 0.635 4.955 4.320 0.000 0.000 0.318 152 A C -0.401 177.203 177.584 0.032 0.000 1.132 152 A CA -0.684 51.368 52.037 0.024 0.000 0.811 152 A CB 1.372 20.389 19.000 0.029 0.000 1.313 152 A HN 0.754 nan 8.150 nan 0.000 0.454 153 Q N 0.000 119.819 119.800 0.032 0.000 2.315 153 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 153 Q CA 0.000 55.824 55.803 0.035 0.000 1.022 153 Q CB 0.000 28.754 28.738 0.027 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481