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 1fun_1_H DATA FIRST_RESID 1 DATA SEQUENCE ATKAVAVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFHVHEF DATA SEQUENCE GDNTAGcTSA GPHFNPLSRK HGGPKDEERH VGDLGNVTAD KDGVADVSIE DATA SEQUENCE DSVISLSGDH SIIGRTLVVH EKADDLGKGG NEESTETGNA 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 0.000 177.607 177.584 0.038 0.000 1.274 1 A CA 0.000 52.050 52.037 0.021 0.000 0.836 1 A CB 0.000 19.010 19.000 0.017 0.000 0.831 2 T N -0.187 114.398 114.554 0.052 0.000 2.999 2 T HA 0.306 4.657 4.350 0.000 0.000 0.247 2 T C 0.413 175.174 174.700 0.103 0.000 1.012 2 T CA 0.888 63.032 62.100 0.073 0.000 1.048 2 T CB 0.010 68.920 68.868 0.069 0.000 1.020 2 T HN 0.536 nan 8.240 nan 0.000 0.478 3 K N 0.781 121.237 120.400 0.093 0.000 2.422 3 K HA 0.809 5.130 4.320 0.000 0.000 0.251 3 K C -1.256 175.396 176.600 0.087 0.000 0.933 3 K CA -0.671 55.684 56.287 0.113 0.000 0.798 3 K CB 2.660 35.229 32.500 0.116 0.000 1.238 3 K HN 0.209 nan 8.250 nan 0.000 0.428 4 A N 1.328 124.219 122.820 0.118 0.000 2.569 4 A HA 0.866 5.186 4.320 0.000 0.000 0.290 4 A C -1.663 176.021 177.584 0.166 0.000 1.136 4 A CA -0.760 51.342 52.037 0.109 0.000 0.710 4 A CB 2.029 21.055 19.000 0.043 0.000 1.303 4 A HN 0.414 nan 8.150 nan 0.000 0.413 5 V N -0.833 119.166 119.914 0.142 0.000 3.087 5 V HA 0.829 4.949 4.120 0.000 0.000 0.306 5 V C -1.054 175.112 176.094 0.120 0.000 1.187 5 V CA 0.218 62.576 62.300 0.097 0.000 0.999 5 V CB 2.063 33.887 31.823 0.003 0.000 1.049 5 V HN 2.149 nan 8.190 nan 0.000 0.431 6 A N 4.542 127.423 122.820 0.100 0.000 2.359 6 A HA 0.791 5.112 4.320 0.000 0.000 0.303 6 A C -1.317 176.283 177.584 0.025 0.000 1.066 6 A CA -0.452 51.638 52.037 0.089 0.000 0.730 6 A CB 1.852 20.957 19.000 0.176 0.000 1.211 6 A HN 1.020 nan 8.150 nan 0.000 0.439 7 V N 4.470 124.390 119.914 0.011 0.000 2.318 7 V HA 0.234 4.355 4.120 0.000 0.000 0.271 7 V C -0.040 176.051 176.094 -0.004 0.000 1.030 7 V CA -0.096 62.201 62.300 -0.005 0.000 0.844 7 V CB 0.683 32.501 31.823 -0.009 0.000 1.015 7 V HN 0.764 nan 8.190 nan 0.000 0.460 8 L N 6.339 127.559 121.223 -0.005 0.000 2.319 8 L HA 0.501 4.841 4.340 0.000 0.000 0.280 8 L C 0.247 177.104 176.870 -0.020 0.000 1.099 8 L CA 0.194 55.029 54.840 -0.008 0.000 0.828 8 L CB 0.601 42.663 42.059 0.004 0.000 1.150 8 L HN 0.568 nan 8.230 nan 0.000 0.442 9 K N 1.623 122.008 120.400 -0.025 0.000 2.556 9 K HA 0.736 5.056 4.320 0.000 0.000 0.274 9 K C -0.358 176.223 176.600 -0.031 0.000 0.966 9 K CA -0.691 55.580 56.287 -0.027 0.000 0.865 9 K CB 2.553 35.041 32.500 -0.021 0.000 1.444 9 K HN 0.666 nan 8.250 nan 0.000 0.433 10 G N -0.120 108.663 108.800 -0.029 0.000 3.039 10 G HA2 0.157 4.117 3.960 0.000 0.000 0.202 10 G HA3 0.157 4.117 3.960 0.000 0.000 0.202 10 G C -0.720 174.168 174.900 -0.021 0.000 1.151 10 G CA -0.196 44.887 45.100 -0.029 0.000 0.836 10 G HN 0.499 nan 8.290 nan 0.000 0.598 11 D N -0.282 120.107 120.400 -0.017 0.000 2.389 11 D HA 0.268 4.909 4.640 0.000 0.000 0.206 11 D C 1.230 177.524 176.300 -0.010 0.000 1.055 11 D CA 0.740 54.733 54.000 -0.012 0.000 0.856 11 D CB 0.978 41.773 40.800 -0.008 0.000 0.957 11 D HN 0.435 nan 8.370 nan 0.000 0.509 12 G N 0.644 109.436 108.800 -0.013 0.000 3.119 12 G HA2 0.342 4.302 3.960 0.000 0.000 0.206 12 G HA3 0.342 4.302 3.960 0.000 0.000 0.206 12 G C -1.725 173.164 174.900 -0.018 0.000 1.313 12 G CA -0.605 44.488 45.100 -0.012 0.000 1.010 12 G HN -0.147 nan 8.290 nan 0.000 0.578 13 P HA 0.083 nan 4.420 nan 0.000 0.241 13 P C 0.300 177.580 177.300 -0.034 0.000 1.191 13 P CA 0.087 63.173 63.100 -0.023 0.000 0.771 13 P CB 0.196 31.884 31.700 -0.020 0.000 0.929 14 V N 1.577 121.467 119.914 -0.041 0.000 2.521 14 V HA 0.054 4.174 4.120 0.000 0.000 0.286 14 V C 0.452 176.519 176.094 -0.046 0.000 1.034 14 V CA 0.635 62.901 62.300 -0.056 0.000 1.045 14 V CB -0.073 31.707 31.823 -0.072 0.000 0.974 14 V HN 0.205 nan 8.190 nan 0.000 0.480 15 Q N 2.541 122.313 119.800 -0.046 0.000 2.435 15 Q HA 0.783 5.123 4.340 0.000 0.000 0.282 15 Q C -0.245 175.731 176.000 -0.041 0.000 1.020 15 Q CA -0.601 55.180 55.803 -0.037 0.000 0.820 15 Q CB 2.874 31.593 28.738 -0.031 0.000 1.436 15 Q HN 0.955 nan 8.270 nan 0.000 0.395 16 G N 0.486 109.265 108.800 -0.034 0.000 2.338 16 G HA2 0.505 4.466 3.960 0.000 0.000 0.295 16 G HA3 0.505 4.466 3.960 0.000 0.000 0.295 16 G C -1.933 172.944 174.900 -0.039 0.000 1.461 16 G CA -0.698 44.378 45.100 -0.040 0.000 0.817 16 G HN 0.413 nan 8.290 nan 0.000 0.556 17 I N 0.994 121.530 120.570 -0.058 0.000 2.466 17 I HA 0.446 4.616 4.170 0.000 0.000 0.289 17 I C -0.744 175.287 176.117 -0.142 0.000 1.026 17 I CA -0.857 60.396 61.300 -0.078 0.000 1.078 17 I CB 1.939 39.896 38.000 -0.072 0.000 1.249 17 I HN 0.191 nan 8.210 nan 0.000 0.429 18 I N 5.726 126.196 120.570 -0.168 0.000 2.436 18 I HA 0.376 4.546 4.170 0.000 0.000 0.289 18 I C -0.440 175.373 176.117 -0.507 0.000 1.010 18 I CA -0.561 60.543 61.300 -0.327 0.000 1.098 18 I CB 1.706 39.593 38.000 -0.189 0.000 1.266 18 I HN 0.552 nan 8.210 nan 0.000 0.434 19 N N 5.782 123.970 118.700 -0.854 0.000 2.456 19 N HA 0.601 5.341 4.740 0.000 0.000 0.296 19 N C -1.274 173.586 175.510 -1.082 0.000 1.102 19 N CA -0.284 52.198 53.050 -0.948 0.000 0.924 19 N CB 2.334 39.899 38.487 -1.537 0.000 1.186 19 N HN 0.245 nan 8.380 nan 0.000 0.492 20 F N 0.171 119.895 119.950 -0.378 0.000 2.540 20 F HA 0.337 4.864 4.527 0.000 0.000 0.317 20 F C 0.303 176.106 175.800 0.006 0.000 1.104 20 F CA -0.722 57.205 58.000 -0.122 0.000 0.913 20 F CB 2.175 41.146 39.000 -0.048 0.000 1.170 20 F HN 0.326 nan 8.300 nan 0.000 0.450 21 E N 2.681 123.092 120.200 0.351 0.000 2.274 21 E HA 0.241 4.591 4.350 0.000 0.000 0.269 21 E C -1.736 175.015 176.600 0.252 0.000 0.891 21 E CA -0.662 55.934 56.400 0.327 0.000 0.784 21 E CB 1.758 31.739 29.700 0.469 0.000 1.225 21 E HN 0.727 nan 8.360 nan 0.000 0.412 22 Q N 5.001 124.909 119.800 0.179 0.000 2.413 22 Q HA 0.269 4.609 4.340 0.000 0.000 0.258 22 Q C -0.044 176.017 176.000 0.101 0.000 1.037 22 Q CA -0.346 55.537 55.803 0.133 0.000 0.764 22 Q CB 1.049 29.852 28.738 0.108 0.000 1.217 22 Q HN 0.537 nan 8.270 nan 0.000 0.490 23 K N 1.810 122.264 120.400 0.091 0.000 1.965 23 K HA -0.083 4.237 4.320 0.000 0.000 0.214 23 K C 0.406 177.037 176.600 0.052 0.000 1.042 23 K CA 1.004 57.331 56.287 0.067 0.000 0.950 23 K CB 0.129 32.662 32.500 0.055 0.000 0.733 23 K HN 0.543 nan 8.250 nan 0.000 0.441 24 E N 0.722 120.950 120.200 0.047 0.000 2.313 24 E HA 0.011 4.361 4.350 0.000 0.000 0.276 24 E C 0.441 177.064 176.600 0.037 0.000 1.031 24 E CA -0.232 56.190 56.400 0.036 0.000 0.857 24 E CB 1.160 30.879 29.700 0.031 0.000 1.040 24 E HN 0.218 nan 8.360 nan 0.000 0.408 25 S N 3.804 119.522 115.700 0.029 0.000 2.423 25 S HA -0.244 4.226 4.470 0.000 0.000 0.238 25 S C 1.147 175.762 174.600 0.024 0.000 1.028 25 S CA 1.645 59.861 58.200 0.026 0.000 1.000 25 S CB -0.298 62.912 63.200 0.017 0.000 0.797 25 S HN 0.731 nan 8.310 nan 0.000 0.487 26 N N 1.320 120.034 118.700 0.023 0.000 2.181 26 N HA 0.178 4.918 4.740 0.000 0.000 0.207 26 N C 0.742 176.270 175.510 0.031 0.000 1.182 26 N CA 0.385 53.447 53.050 0.020 0.000 0.893 26 N CB -0.502 37.991 38.487 0.010 0.000 1.032 26 N HN 0.367 nan 8.380 nan 0.000 0.513 27 G N 2.015 110.838 108.800 0.038 0.000 2.683 27 G HA2 0.301 4.261 3.960 0.000 0.000 0.260 27 G HA3 0.301 4.261 3.960 0.000 0.000 0.260 27 G C -2.362 172.575 174.900 0.062 0.000 1.238 27 G CA -0.701 44.426 45.100 0.046 0.000 0.934 27 G HN 0.118 nan 8.290 nan 0.000 0.534 28 P HA 0.237 nan 4.420 nan 0.000 0.274 28 P C -0.505 176.862 177.300 0.112 0.000 1.237 28 P CA -0.289 62.862 63.100 0.086 0.000 0.793 28 P CB 1.305 33.051 31.700 0.078 0.000 0.977 29 V N 2.023 122.023 119.914 0.142 0.000 2.481 29 V HA 0.300 4.420 4.120 0.000 0.000 0.286 29 V C 0.681 176.907 176.094 0.220 0.000 1.042 29 V CA -0.474 61.942 62.300 0.193 0.000 0.928 29 V CB 0.936 32.892 31.823 0.222 0.000 0.986 29 V HN 0.499 nan 8.190 nan 0.000 0.462 30 K N 3.371 123.926 120.400 0.260 0.000 2.240 30 K HA 0.631 4.952 4.320 0.000 0.000 0.271 30 K C -1.306 175.502 176.600 0.348 0.000 1.018 30 K CA -0.401 56.060 56.287 0.290 0.000 0.874 30 K CB 1.452 34.124 32.500 0.287 0.000 1.098 30 K HN 0.541 nan 8.250 nan 0.000 0.458 31 V N 5.803 125.865 119.914 0.247 0.000 2.409 31 V HA 0.542 4.662 4.120 0.000 0.000 0.291 31 V C -1.015 175.148 176.094 0.115 0.000 1.020 31 V CA -0.595 61.703 62.300 -0.002 0.000 0.848 31 V CB 0.482 32.298 31.823 -0.011 0.000 0.990 31 V HN 0.906 nan 8.190 nan 0.000 0.430 32 W N 3.785 124.981 121.300 -0.173 0.000 3.167 32 W HA 0.941 5.601 4.660 0.000 0.000 0.324 32 W C -0.147 176.292 176.519 -0.133 0.000 1.230 32 W CA -0.127 57.147 57.345 -0.118 0.000 1.184 32 W CB 1.309 30.726 29.460 -0.072 0.000 1.414 32 W HN 0.949 nan 8.180 nan 0.000 0.551 33 G N 0.487 109.260 108.800 -0.044 0.000 2.399 33 G HA2 0.494 4.455 3.960 0.000 0.000 0.256 33 G HA3 0.494 4.455 3.960 0.000 0.000 0.256 33 G C -1.413 173.455 174.900 -0.054 0.000 1.236 33 G CA -0.156 44.858 45.100 -0.144 0.000 0.914 33 G HN 1.405 nan 8.290 nan 0.000 0.482 34 S N -0.963 114.685 115.700 -0.086 0.000 2.543 34 S HA 0.722 5.193 4.470 0.000 0.000 0.273 34 S C -1.393 173.156 174.600 -0.084 0.000 1.152 34 S CA -0.654 57.503 58.200 -0.071 0.000 0.910 34 S CB 1.016 64.196 63.200 -0.034 0.000 1.105 34 S HN 0.835 nan 8.310 nan 0.000 0.465 35 I N 3.931 124.442 120.570 -0.098 0.000 2.689 35 I HA 0.612 4.782 4.170 0.000 0.000 0.299 35 I C -0.490 175.574 176.117 -0.089 0.000 1.059 35 I CA -0.853 60.390 61.300 -0.096 0.000 1.055 35 I CB 2.405 40.329 38.000 -0.127 0.000 1.243 35 I HN 0.766 nan 8.210 nan 0.000 0.425 36 K N 2.094 122.447 120.400 -0.078 0.000 2.509 36 K HA 0.752 5.072 4.320 0.000 0.000 0.266 36 K C 0.150 176.708 176.600 -0.071 0.000 0.987 36 K CA -0.487 55.760 56.287 -0.068 0.000 0.868 36 K CB 2.156 34.628 32.500 -0.046 0.000 1.421 36 K HN 0.796 nan 8.250 nan 0.000 0.444 37 G N 0.561 109.325 108.800 -0.060 0.000 2.132 37 G HA2 -0.176 3.784 3.960 0.000 0.000 0.228 37 G HA3 -0.176 3.784 3.960 0.000 0.000 0.228 37 G C -0.451 174.405 174.900 -0.074 0.000 1.000 37 G CA 0.142 45.210 45.100 -0.053 0.000 0.693 37 G HN 0.337 nan 8.290 nan 0.000 0.515 38 L N 1.326 122.488 121.223 -0.101 0.000 2.334 38 L HA 0.599 4.939 4.340 0.000 0.000 0.275 38 L C 1.230 178.078 176.870 -0.037 0.000 1.036 38 L CA -0.578 54.166 54.840 -0.160 0.000 0.807 38 L CB 1.637 43.505 42.059 -0.318 0.000 1.231 38 L HN 0.314 nan 8.230 nan 0.000 0.438 39 T N -1.368 113.223 114.554 0.062 0.000 2.901 39 T HA 0.108 4.459 4.350 0.000 0.000 0.301 39 T C 0.022 174.859 174.700 0.227 0.000 1.012 39 T CA -0.725 61.465 62.100 0.150 0.000 1.135 39 T CB 1.040 70.018 68.868 0.184 0.000 0.936 39 T HN 0.614 nan 8.240 nan 0.000 0.539 40 E N 1.359 121.628 120.200 0.116 0.000 2.502 40 E HA 0.356 4.706 4.350 0.000 0.000 0.261 40 E C 0.780 177.436 176.600 0.092 0.000 0.974 40 E CA 0.813 57.267 56.400 0.091 0.000 0.936 40 E CB -0.449 29.279 29.700 0.046 0.000 0.926 40 E HN 1.127 nan 8.360 nan 0.000 0.459 41 G N 2.336 111.184 108.800 0.081 0.000 2.331 41 G HA2 -0.106 3.855 3.960 0.000 0.000 0.479 41 G HA3 -0.106 3.855 3.960 0.000 0.000 0.479 41 G C -1.003 173.911 174.900 0.024 0.000 1.262 41 G CA -0.546 44.564 45.100 0.016 0.000 1.029 41 G HN 0.549 nan 8.290 nan 0.000 0.487 42 L N 0.946 122.120 121.223 -0.083 0.000 2.375 42 L HA 0.641 4.982 4.340 0.000 0.000 0.271 42 L C 0.198 176.921 176.870 -0.245 0.000 1.107 42 L CA -0.759 54.047 54.840 -0.057 0.000 0.806 42 L CB 1.226 43.267 42.059 -0.031 0.000 1.146 42 L HN 0.579 nan 8.230 nan 0.000 0.447 43 H N 0.708 119.803 119.070 0.042 0.000 2.865 43 H HA 0.217 4.774 4.556 0.000 0.000 0.362 43 H C -0.225 175.167 175.328 0.106 0.000 1.114 43 H CA -0.657 55.432 56.048 0.068 0.000 1.208 43 H CB 2.158 31.946 29.762 0.043 0.000 1.727 43 H HN 0.768 nan 8.280 nan 0.000 0.534 44 G N 1.537 110.473 108.800 0.226 0.000 2.432 44 G HA2 0.211 4.171 3.960 0.000 0.000 0.239 44 G HA3 0.211 4.171 3.960 0.000 0.000 0.239 44 G C -1.009 173.965 174.900 0.125 0.000 1.291 44 G CA 0.115 45.303 45.100 0.147 0.000 0.863 44 G HN 0.324 nan 8.290 nan 0.000 0.560 45 F N 2.640 122.496 119.950 -0.155 0.000 2.553 45 F HA 0.517 5.044 4.527 0.000 0.000 0.335 45 F C -0.143 175.689 175.800 0.054 0.000 1.148 45 F CA -1.040 56.922 58.000 -0.063 0.000 0.963 45 F CB 1.090 40.121 39.000 0.050 0.000 1.217 45 F HN 0.657 nan 8.300 nan 0.000 0.441 46 H N 2.583 121.596 119.070 -0.096 0.000 2.985 46 H HA 0.690 5.246 4.556 0.000 0.000 0.360 46 H C -1.443 173.802 175.328 -0.138 0.000 1.221 46 H CA -1.561 54.381 56.048 -0.177 0.000 1.121 46 H CB 2.124 31.678 29.762 -0.347 0.000 1.854 46 H HN 0.187 nan 8.280 nan 0.000 0.551 47 V N 2.358 122.279 119.914 0.013 0.000 2.370 47 V HA 0.143 4.263 4.120 0.000 0.000 0.283 47 V C 0.012 176.162 176.094 0.093 0.000 1.023 47 V CA -0.528 61.797 62.300 0.042 0.000 0.857 47 V CB 0.572 32.399 31.823 0.007 0.000 0.985 47 V HN 0.700 nan 8.190 nan 0.000 0.443 48 H N 2.550 121.623 119.070 0.005 0.000 2.488 48 H HA 0.226 4.782 4.556 0.000 0.000 0.347 48 H C 0.858 176.122 175.328 -0.107 0.000 1.174 48 H CA -0.391 55.672 56.048 0.025 0.000 1.307 48 H CB 2.123 31.924 29.762 0.065 0.000 1.517 48 H HN 0.728 nan 8.280 nan 0.000 0.554 49 E N 1.459 121.568 120.200 -0.153 0.000 2.085 49 E HA -0.138 4.212 4.350 0.000 0.000 0.194 49 E C -0.450 175.862 176.600 -0.479 0.000 0.994 49 E CA 1.232 57.372 56.400 -0.433 0.000 0.801 49 E CB 0.246 29.475 29.700 -0.785 0.000 0.743 49 E HN 0.242 nan 8.360 nan 0.000 0.453 50 F N -1.476 118.474 119.950 0.001 0.000 2.507 50 F HA 0.487 5.014 4.527 0.000 0.000 0.327 50 F C 0.945 176.719 175.800 -0.044 0.000 1.068 50 F CA -0.956 57.023 58.000 -0.035 0.000 0.965 50 F CB 1.668 40.663 39.000 -0.008 0.000 1.192 50 F HN -0.195 nan 8.300 nan 0.000 0.476 51 G N 0.387 109.278 108.800 0.152 0.000 4.294 51 G HA2 0.137 4.097 3.960 0.000 0.000 0.301 51 G HA3 0.137 4.097 3.960 0.000 0.000 0.301 51 G C -1.019 173.909 174.900 0.046 0.000 1.321 51 G CA -0.160 44.971 45.100 0.051 0.000 1.190 51 G HN 0.481 nan 8.290 nan 0.000 0.600 52 D N 0.243 120.690 120.400 0.079 0.000 2.373 52 D HA 0.164 4.804 4.640 0.000 0.000 0.227 52 D C 0.195 176.509 176.300 0.023 0.000 1.091 52 D CA -0.475 53.539 54.000 0.023 0.000 0.840 52 D CB 0.482 41.271 40.800 -0.018 0.000 1.060 52 D HN 0.205 nan 8.370 nan 0.000 0.502 53 N N 2.010 120.712 118.700 0.002 0.000 2.467 53 N HA 0.009 4.750 4.740 0.000 0.000 0.278 53 N C 0.988 176.493 175.510 -0.009 0.000 1.306 53 N CA -0.044 53.005 53.050 -0.003 0.000 0.905 53 N CB 0.781 39.263 38.487 -0.009 0.000 1.236 53 N HN 0.402 nan 8.380 nan 0.000 0.509 54 T N -2.908 111.638 114.554 -0.012 0.000 3.072 54 T HA 0.066 4.416 4.350 0.000 0.000 0.266 54 T C 1.079 175.772 174.700 -0.011 0.000 1.127 54 T CA 0.270 62.361 62.100 -0.015 0.000 1.107 54 T CB 0.172 69.026 68.868 -0.023 0.000 0.910 54 T HN 0.104 nan 8.240 nan 0.000 0.513 55 A N 0.310 123.126 122.820 -0.007 0.000 2.959 55 A HA 0.751 5.072 4.320 0.000 0.000 0.280 55 A C 1.086 178.668 177.584 -0.003 0.000 0.953 55 A CA -0.118 51.916 52.037 -0.004 0.000 1.047 55 A CB -0.563 18.438 19.000 0.001 0.000 1.147 55 A HN 1.113 nan 8.150 nan 0.000 0.489 56 G N -0.582 108.213 108.800 -0.008 0.000 2.601 56 G HA2 -0.326 3.634 3.960 0.000 0.000 0.261 56 G HA3 -0.326 3.634 3.960 0.000 0.000 0.261 56 G C 1.020 175.909 174.900 -0.018 0.000 1.289 56 G CA 0.033 45.124 45.100 -0.014 0.000 0.920 56 G HN 0.983 nan 8.290 nan 0.000 0.571 57 c N 0.255 118.834 118.600 -0.035 0.000 2.449 57 c HA 0.109 4.679 4.570 0.000 0.000 0.283 57 c C 3.060 177.127 174.090 -0.038 0.000 1.453 57 c CA 1.568 57.859 56.329 -0.062 0.000 1.779 57 c CB -1.758 40.688 42.510 -0.107 0.000 1.779 57 c HN 0.827 nan 8.230 nan 0.000 0.546 58 T N 1.738 116.288 114.554 -0.005 0.000 2.746 58 T HA -0.140 4.210 4.350 0.000 0.000 0.267 58 T C 1.899 176.632 174.700 0.054 0.000 1.039 58 T CA 2.103 64.218 62.100 0.024 0.000 1.142 58 T CB -0.286 68.595 68.868 0.022 0.000 0.866 58 T HN 0.751 nan 8.240 nan 0.000 0.444 59 S N 1.636 117.366 115.700 0.050 0.000 2.555 59 S HA 0.213 4.683 4.470 0.000 0.000 0.230 59 S C 2.210 176.920 174.600 0.183 0.000 0.978 59 S CA 0.475 58.724 58.200 0.082 0.000 0.934 59 S CB -0.328 62.892 63.200 0.032 0.000 0.766 59 S HN 0.518 nan 8.310 nan 0.000 0.533 60 A N 1.566 124.478 122.820 0.154 0.000 2.172 60 A HA 0.460 4.781 4.320 0.000 0.000 0.216 60 A C 1.535 179.292 177.584 0.287 0.000 1.154 60 A CA 0.666 52.824 52.037 0.201 0.000 0.701 60 A CB -1.272 17.748 19.000 0.033 0.000 0.789 60 A HN 1.162 nan 8.150 nan 0.000 0.465 61 G N -0.824 108.165 108.800 0.315 0.000 2.750 61 G HA2 -0.173 3.787 3.960 0.000 0.000 0.228 61 G HA3 -0.173 3.787 3.960 0.000 0.000 0.228 61 G C -2.269 172.758 174.900 0.211 0.000 1.367 61 G CA -0.223 45.023 45.100 0.242 0.000 0.871 61 G HN 0.490 nan 8.290 nan 0.000 0.560 62 P HA 0.228 nan 4.420 nan 0.000 0.289 62 P C 0.060 177.230 177.300 -0.216 0.000 1.299 62 P CA -0.323 62.723 63.100 -0.090 0.000 0.766 62 P CB 0.338 31.932 31.700 -0.177 0.000 1.226 63 H N -1.431 117.313 119.070 -0.543 0.000 2.852 63 H HA 0.042 4.598 4.556 0.001 0.000 0.362 63 H C 0.030 175.127 175.328 -0.385 0.000 1.122 63 H CA -0.639 55.049 56.048 -0.600 0.000 1.419 63 H CB -0.007 29.360 29.762 -0.658 0.000 1.401 63 H HN 0.279 nan 8.280 nan 0.000 0.609 64 F N 3.210 123.008 119.950 -0.253 0.000 2.519 64 F HA 0.027 4.554 4.527 0.000 0.000 0.375 64 F C 0.039 175.710 175.800 -0.215 0.000 1.084 64 F CA -0.748 57.114 58.000 -0.231 0.000 1.147 64 F CB -0.286 38.608 39.000 -0.177 0.000 1.088 64 F HN 0.456 nan 8.300 nan 0.000 0.555 65 N N 8.377 126.829 118.700 -0.414 0.000 2.733 65 N HA 0.321 5.061 4.740 0.000 0.000 0.271 65 N C -1.988 173.319 175.510 -0.337 0.000 1.720 65 N CA -1.672 51.149 53.050 -0.381 0.000 0.803 65 N CB 0.714 39.047 38.487 -0.256 0.000 1.208 65 N HN 0.265 nan 8.380 nan 0.000 0.498 66 P HA -0.101 nan 4.420 nan 0.000 0.217 66 P C 0.744 177.964 177.300 -0.133 0.000 1.150 66 P CA 0.968 63.913 63.100 -0.260 0.000 0.832 66 P CB 0.389 31.917 31.700 -0.286 0.000 0.787 67 L N -0.710 120.420 121.223 -0.154 0.000 2.627 67 L HA 0.164 4.504 4.340 0.000 0.000 0.232 67 L C 0.367 177.208 176.870 -0.049 0.000 1.150 67 L CA -0.128 54.673 54.840 -0.066 0.000 0.917 67 L CB -1.057 40.970 42.059 -0.053 0.000 1.104 67 L HN -0.152 nan 8.230 nan 0.000 0.445 68 S N 0.889 116.559 115.700 -0.051 0.000 3.447 68 S HA -0.165 4.305 4.470 0.000 0.000 0.371 68 S C 0.707 175.306 174.600 -0.002 0.000 0.951 68 S CA 0.634 58.824 58.200 -0.017 0.000 1.269 68 S CB -1.142 62.050 63.200 -0.013 0.000 0.919 68 S HN 0.528 nan 8.310 nan 0.000 0.516 69 R N 0.771 121.275 120.500 0.007 0.000 2.601 69 R HA 0.569 4.909 4.340 0.000 0.000 0.220 69 R C 0.385 176.664 176.300 -0.035 0.000 1.329 69 R CA -0.813 55.266 56.100 -0.034 0.000 1.043 69 R CB 0.548 30.796 30.300 -0.085 0.000 1.807 69 R HN 0.225 nan 8.270 nan 0.000 0.537 70 K N 0.247 120.558 120.400 -0.149 0.000 2.185 70 K HA 0.222 4.542 4.320 0.000 0.000 0.240 70 K C -0.468 175.804 176.600 -0.548 0.000 0.983 70 K CA -0.740 55.421 56.287 -0.209 0.000 0.873 70 K CB 1.259 33.692 32.500 -0.111 0.000 1.118 70 K HN 0.409 nan 8.250 nan 0.000 0.441 71 H N -0.569 118.106 119.070 -0.659 0.000 2.771 71 H HA 0.338 4.894 4.556 0.000 0.000 0.364 71 H C 0.055 175.190 175.328 -0.322 0.000 1.133 71 H CA 1.449 57.093 56.048 -0.673 0.000 1.423 71 H CB 0.669 30.291 29.762 -0.233 0.000 1.425 71 H HN 0.693 nan 8.280 nan 0.000 0.606 72 G N 1.120 109.344 108.800 -0.961 0.000 2.489 72 G HA2 0.440 4.401 3.960 0.000 0.000 0.305 72 G HA3 0.440 4.401 3.960 0.000 0.000 0.305 72 G C -0.505 174.111 174.900 -0.473 0.000 1.311 72 G CA -0.461 44.334 45.100 -0.508 0.000 0.813 72 G HN 0.884 nan 8.290 nan 0.000 0.480 73 G N -0.587 108.085 108.800 -0.213 0.000 2.562 73 G HA2 0.565 4.525 3.960 0.000 0.000 0.275 73 G HA3 0.565 4.525 3.960 0.000 0.000 0.275 73 G C -0.680 174.166 174.900 -0.091 0.000 1.196 73 G CA -0.613 44.421 45.100 -0.110 0.000 0.908 73 G HN 0.397 nan 8.290 nan 0.000 0.524 74 P HA -0.100 nan 4.420 nan 0.000 0.219 74 P C 1.053 178.346 177.300 -0.011 0.000 1.146 74 P CA 1.252 64.349 63.100 -0.004 0.000 0.808 74 P CB 0.302 32.032 31.700 0.050 0.000 0.779 75 K N -0.915 119.478 120.400 -0.012 0.000 2.361 75 K HA 0.042 4.362 4.320 0.000 0.000 0.196 75 K C 0.433 177.016 176.600 -0.028 0.000 1.039 75 K CA 0.103 56.384 56.287 -0.011 0.000 1.001 75 K CB -0.090 32.409 32.500 -0.002 0.000 0.795 75 K HN 0.186 nan 8.250 nan 0.000 0.495 76 D N 1.320 121.689 120.400 -0.051 0.000 2.341 76 D HA 0.004 4.645 4.640 0.000 0.000 0.245 76 D C 0.727 176.988 176.300 -0.065 0.000 1.106 76 D CA 0.147 54.109 54.000 -0.063 0.000 0.905 76 D CB 1.168 41.913 40.800 -0.090 0.000 1.202 76 D HN 0.030 nan 8.370 nan 0.000 0.426 77 E N 0.210 120.377 120.200 -0.055 0.000 2.107 77 E HA -0.149 4.201 4.350 0.000 0.000 0.191 77 E C 0.176 176.733 176.600 -0.072 0.000 0.982 77 E CA 0.692 57.062 56.400 -0.050 0.000 0.809 77 E CB 0.236 29.915 29.700 -0.036 0.000 0.756 77 E HN 0.300 nan 8.360 nan 0.000 0.459 78 E N 1.053 121.200 120.200 -0.088 0.000 2.052 78 E HA 0.111 4.461 4.350 0.000 0.000 0.283 78 E C -0.888 175.604 176.600 -0.180 0.000 1.071 78 E CA -0.172 56.158 56.400 -0.117 0.000 0.851 78 E CB 0.151 29.789 29.700 -0.103 0.000 1.066 78 E HN 0.083 nan 8.360 nan 0.000 0.396 79 R N 1.619 121.992 120.500 -0.211 0.000 2.765 79 R HA 0.378 4.718 4.340 0.000 0.000 0.277 79 R C -1.237 174.915 176.300 -0.247 0.000 1.028 79 R CA -0.811 55.105 56.100 -0.307 0.000 0.860 79 R CB 0.235 30.389 30.300 -0.243 0.000 1.270 79 R HN 0.405 nan 8.270 nan 0.000 0.484 80 H N -0.232 118.731 119.070 -0.179 0.000 2.547 80 H HA 0.215 4.772 4.556 0.000 0.000 0.362 80 H C 0.778 175.960 175.328 -0.244 0.000 1.181 80 H CA -0.552 55.381 56.048 -0.191 0.000 1.376 80 H CB 1.486 31.189 29.762 -0.099 0.000 1.488 80 H HN 0.299 nan 8.280 nan 0.000 0.583 81 V N 1.798 121.569 119.914 -0.237 0.000 2.515 81 V HA -0.164 3.956 4.120 0.000 0.000 0.250 81 V C 2.267 178.286 176.094 -0.125 0.000 1.058 81 V CA 2.184 64.296 62.300 -0.313 0.000 1.064 81 V CB -0.700 30.709 31.823 -0.690 0.000 0.675 81 V HN 1.059 nan 8.190 nan 0.000 0.461 82 G N -0.481 108.269 108.800 -0.085 0.000 2.744 82 G HA2 -0.092 3.869 3.960 0.000 0.000 0.211 82 G HA3 -0.092 3.869 3.960 0.000 0.000 0.211 82 G C 0.219 175.068 174.900 -0.086 0.000 1.143 82 G CA -0.025 45.057 45.100 -0.030 0.000 0.788 82 G HN 0.473 nan 8.290 nan 0.000 0.534 83 D N 0.684 121.040 120.400 -0.074 0.000 2.383 83 D HA 0.193 4.833 4.640 0.000 0.000 0.245 83 D C 0.952 177.269 176.300 0.029 0.000 1.263 83 D CA 0.050 54.001 54.000 -0.082 0.000 0.936 83 D CB 1.204 41.873 40.800 -0.218 0.000 1.053 83 D HN 0.099 nan 8.370 nan 0.000 0.507 84 L N 1.513 122.824 121.223 0.148 0.000 2.700 84 L HA 0.236 4.576 4.340 0.000 0.000 0.234 84 L C 1.537 178.574 176.870 0.279 0.000 1.156 84 L CA -0.172 54.790 54.840 0.203 0.000 0.946 84 L CB -0.252 41.937 42.059 0.216 0.000 1.216 84 L HN 0.591 nan 8.230 nan 0.000 0.493 85 G N 0.652 109.618 108.800 0.276 0.000 2.509 85 G HA2 -0.258 3.703 3.960 0.000 0.000 0.259 85 G HA3 -0.258 3.703 3.960 0.000 0.000 0.259 85 G C -0.282 174.795 174.900 0.296 0.000 1.169 85 G CA -0.425 44.826 45.100 0.251 0.000 0.953 85 G HN 0.265 nan 8.290 nan 0.000 0.563 86 N N -0.121 118.703 118.700 0.206 0.000 2.292 86 N HA 0.666 5.406 4.740 0.000 0.000 0.303 86 N C -0.036 175.526 175.510 0.087 0.000 1.140 86 N CA 0.280 53.428 53.050 0.163 0.000 0.788 86 N CB 2.172 40.726 38.487 0.112 0.000 1.361 86 N HN 1.331 nan 8.380 nan 0.000 0.489 87 V N -1.658 118.276 119.914 0.033 0.000 2.919 87 V HA 0.734 4.855 4.120 0.000 0.000 0.316 87 V C -0.037 176.062 176.094 0.007 0.000 1.077 87 V CA -0.481 61.769 62.300 -0.083 0.000 0.977 87 V CB 1.717 33.348 31.823 -0.321 0.000 1.039 87 V HN 0.543 nan 8.190 nan 0.000 0.441 88 T N 2.989 117.536 114.554 -0.012 0.000 2.791 88 T HA 0.752 5.102 4.350 0.000 0.000 0.288 88 T C -0.002 174.712 174.700 0.024 0.000 0.999 88 T CA 0.121 62.239 62.100 0.030 0.000 0.952 88 T CB 1.083 69.959 68.868 0.013 0.000 0.938 88 T HN 1.318 nan 8.240 nan 0.000 0.444 89 A N 3.642 126.509 122.820 0.078 0.000 2.301 89 A HA 0.635 4.956 4.320 0.000 0.000 0.298 89 A C 0.369 177.976 177.584 0.038 0.000 1.185 89 A CA -0.846 51.213 52.037 0.038 0.000 0.830 89 A CB 0.304 19.329 19.000 0.042 0.000 1.112 89 A HN 0.867 nan 8.150 nan 0.000 0.508 90 D N 1.860 122.267 120.400 0.013 0.000 2.453 90 D HA 0.190 4.830 4.640 0.000 0.000 0.282 90 D C 0.884 177.193 176.300 0.014 0.000 1.222 90 D CA -0.208 53.799 54.000 0.012 0.000 1.079 90 D CB 0.235 41.037 40.800 0.003 0.000 1.128 90 D HN 0.376 nan 8.370 nan 0.000 0.568 91 K N -0.947 119.459 120.400 0.009 0.000 2.063 91 K HA -0.117 4.204 4.320 0.000 0.000 0.208 91 K C 1.046 177.649 176.600 0.006 0.000 1.048 91 K CA 1.631 57.923 56.287 0.009 0.000 0.928 91 K CB -0.205 32.299 32.500 0.006 0.000 0.713 91 K HN 0.389 nan 8.250 nan 0.000 0.442 92 D N -0.508 119.892 120.400 0.001 0.000 2.378 92 D HA 0.003 4.643 4.640 0.000 0.000 0.227 92 D C 0.891 177.186 176.300 -0.008 0.000 1.012 92 D CA 0.910 54.908 54.000 -0.004 0.000 0.905 92 D CB 0.265 41.061 40.800 -0.006 0.000 0.895 92 D HN 0.442 nan 8.370 nan 0.000 0.532 93 G N 0.345 109.142 108.800 -0.005 0.000 2.160 93 G HA2 -0.276 3.684 3.960 0.000 0.000 0.251 93 G HA3 -0.276 3.684 3.960 0.000 0.000 0.251 93 G C 0.282 175.160 174.900 -0.038 0.000 1.008 93 G CA 0.275 45.366 45.100 -0.015 0.000 0.724 93 G HN 0.306 nan 8.290 nan 0.000 0.514 94 V N 0.146 120.041 119.914 -0.031 0.000 2.532 94 V HA 0.813 4.933 4.120 0.000 0.000 0.295 94 V C 0.531 176.595 176.094 -0.049 0.000 1.041 94 V CA -0.148 62.126 62.300 -0.044 0.000 0.926 94 V CB 1.852 33.656 31.823 -0.031 0.000 0.992 94 V HN 1.216 nan 8.190 nan 0.000 0.457 95 A N 2.788 125.563 122.820 -0.075 0.000 2.323 95 A HA 0.530 4.850 4.320 0.000 0.000 0.305 95 A C -0.484 177.044 177.584 -0.093 0.000 1.275 95 A CA -0.585 51.400 52.037 -0.087 0.000 0.804 95 A CB 0.281 19.203 19.000 -0.131 0.000 1.152 95 A HN 0.762 nan 8.150 nan 0.000 0.487 96 D N 2.852 123.215 120.400 -0.063 0.000 2.402 96 D HA 0.224 4.865 4.640 0.000 0.000 0.235 96 D C 0.125 176.390 176.300 -0.059 0.000 1.226 96 D CA 0.418 54.391 54.000 -0.045 0.000 0.918 96 D CB 1.205 41.996 40.800 -0.016 0.000 1.043 96 D HN 0.241 nan 8.370 nan 0.000 0.506 97 V N 1.975 121.830 119.914 -0.099 0.000 2.637 97 V HA 0.166 4.287 4.120 0.000 0.000 0.296 97 V C 0.764 176.855 176.094 -0.005 0.000 1.046 97 V CA 0.224 62.448 62.300 -0.128 0.000 1.066 97 V CB 1.396 33.058 31.823 -0.269 0.000 0.968 97 V HN 0.440 nan 8.190 nan 0.000 0.483 98 S N 5.771 121.477 115.700 0.010 0.000 2.511 98 S HA 0.644 5.114 4.470 0.000 0.000 0.233 98 S C -1.026 173.616 174.600 0.070 0.000 1.104 98 S CA -0.471 57.774 58.200 0.075 0.000 1.129 98 S CB 0.078 63.308 63.200 0.051 0.000 1.159 98 S HN 0.541 nan 8.310 nan 0.000 0.451 99 I N 2.529 123.165 120.570 0.109 0.000 3.042 99 I HA 0.593 4.763 4.170 0.000 0.000 0.310 99 I C -0.529 175.674 176.117 0.143 0.000 1.117 99 I CA -0.727 60.648 61.300 0.124 0.000 1.003 99 I CB 2.417 40.521 38.000 0.174 0.000 1.228 99 I HN 0.530 nan 8.210 nan 0.000 0.443 100 E N 2.893 123.171 120.200 0.129 0.000 2.317 100 E HA 0.298 4.648 4.350 0.000 0.000 0.270 100 E C -1.974 174.699 176.600 0.120 0.000 0.899 100 E CA -0.462 56.016 56.400 0.129 0.000 0.814 100 E CB 1.809 31.567 29.700 0.096 0.000 1.296 100 E HN 0.535 nan 8.360 nan 0.000 0.404 101 D N 0.966 121.450 120.400 0.140 0.000 2.299 101 D HA 0.422 5.063 4.640 0.000 0.000 0.243 101 D C -0.069 176.295 176.300 0.107 0.000 0.982 101 D CA -0.422 53.649 54.000 0.118 0.000 0.924 101 D CB 1.870 42.750 40.800 0.133 0.000 1.238 101 D HN 0.236 nan 8.370 nan 0.000 0.484 102 S N -0.083 115.668 115.700 0.086 0.000 2.632 102 S HA 0.096 4.566 4.470 0.000 0.000 0.237 102 S C 1.399 176.052 174.600 0.088 0.000 1.037 102 S CA -0.323 57.925 58.200 0.080 0.000 1.009 102 S CB 0.706 63.943 63.200 0.061 0.000 0.974 102 S HN 0.314 nan 8.310 nan 0.000 0.544 103 V N 2.749 122.715 119.914 0.086 0.000 2.599 103 V HA 0.202 4.323 4.120 0.000 0.000 0.245 103 V C 1.013 177.193 176.094 0.143 0.000 1.046 103 V CA 0.598 62.959 62.300 0.101 0.000 1.065 103 V CB -0.404 31.435 31.823 0.027 0.000 0.703 103 V HN 0.578 nan 8.190 nan 0.000 0.464 104 I N -1.567 119.070 120.570 0.111 0.000 2.764 104 I HA 0.622 4.793 4.170 0.000 0.000 0.294 104 I C 0.029 176.229 176.117 0.138 0.000 1.045 104 I CA 0.314 61.691 61.300 0.130 0.000 1.340 104 I CB 1.305 39.368 38.000 0.105 0.000 1.436 104 I HN 0.047 nan 8.210 nan 0.000 0.567 105 S N 3.067 118.847 115.700 0.132 0.000 2.607 105 S HA 0.552 5.022 4.470 0.000 0.000 0.273 105 S C -0.164 174.457 174.600 0.034 0.000 1.148 105 S CA -0.891 57.363 58.200 0.091 0.000 0.833 105 S CB 1.591 64.849 63.200 0.096 0.000 1.130 105 S HN 0.715 nan 8.310 nan 0.000 0.470 106 L N 2.515 123.750 121.223 0.020 0.000 2.685 106 L HA 0.383 4.723 4.340 0.000 0.000 0.233 106 L C -0.067 176.800 176.870 -0.004 0.000 1.173 106 L CA -0.115 54.713 54.840 -0.019 0.000 0.961 106 L CB -0.276 41.780 42.059 -0.005 0.000 1.217 106 L HN 0.671 nan 8.230 nan 0.000 0.478 107 S N -1.690 114.020 115.700 0.017 0.000 2.558 107 S HA 0.771 5.241 4.470 0.000 0.000 0.277 107 S C -0.326 174.291 174.600 0.027 0.000 1.143 107 S CA -0.241 57.969 58.200 0.017 0.000 0.865 107 S CB 2.002 65.210 63.200 0.012 0.000 1.102 107 S HN 0.384 nan 8.310 nan 0.000 0.454 108 G N 1.709 110.523 108.800 0.024 0.000 2.526 108 G HA2 -0.063 3.898 3.960 0.000 0.000 0.250 108 G HA3 -0.063 3.898 3.960 0.000 0.000 0.250 108 G C -0.227 174.711 174.900 0.064 0.000 1.289 108 G CA 0.120 45.230 45.100 0.018 0.000 0.947 108 G HN 0.723 nan 8.290 nan 0.000 0.517 109 D N -0.132 120.296 120.400 0.048 0.000 2.310 109 D HA -0.039 4.601 4.640 0.000 0.000 0.212 109 D C 1.361 177.893 176.300 0.387 0.000 0.965 109 D CA 1.316 55.409 54.000 0.155 0.000 0.879 109 D CB -0.031 40.828 40.800 0.098 0.000 0.921 109 D HN 0.595 nan 8.370 nan 0.000 0.510 110 H N -0.544 118.615 119.070 0.149 0.000 2.505 110 H HA 0.179 4.735 4.556 0.000 0.000 0.286 110 H C 0.343 175.839 175.328 0.280 0.000 1.072 110 H CA -0.515 55.673 56.048 0.234 0.000 1.141 110 H CB 0.679 30.492 29.762 0.084 0.000 1.550 110 H HN -0.146 nan 8.280 nan 0.000 0.547 111 S N 1.700 117.556 115.700 0.260 0.000 2.516 111 S HA 0.036 4.506 4.470 0.000 0.000 0.282 111 S C 1.539 176.102 174.600 -0.062 0.000 1.286 111 S CA -0.540 57.706 58.200 0.077 0.000 1.066 111 S CB 0.168 63.374 63.200 0.010 0.000 0.884 111 S HN 0.524 nan 8.310 nan 0.000 0.491 112 I N 3.421 123.913 120.570 -0.129 0.000 3.578 112 I HA 0.332 4.502 4.170 0.000 0.000 0.295 112 I C 0.297 176.219 176.117 -0.324 0.000 1.280 112 I CA -0.075 61.045 61.300 -0.300 0.000 1.347 112 I CB -0.095 37.733 38.000 -0.286 0.000 1.051 112 I HN 0.453 nan 8.210 nan 0.000 0.460 113 I N 3.797 124.222 120.570 -0.242 0.000 2.662 113 I HA 0.094 4.264 4.170 0.000 0.000 0.285 113 I C 1.381 177.398 176.117 -0.168 0.000 1.161 113 I CA 1.390 62.575 61.300 -0.193 0.000 1.415 113 I CB 0.310 38.234 38.000 -0.127 0.000 1.385 113 I HN 0.580 nan 8.210 nan 0.000 0.552 114 G N 5.165 113.880 108.800 -0.142 0.000 2.141 114 G HA2 -0.209 3.751 3.960 0.000 0.000 0.231 114 G HA3 -0.209 3.751 3.960 0.000 0.000 0.231 114 G C 0.160 174.993 174.900 -0.112 0.000 0.984 114 G CA -0.501 44.537 45.100 -0.103 0.000 0.660 114 G HN 0.601 nan 8.290 nan 0.000 0.525 115 R N -0.367 120.036 120.500 -0.163 0.000 2.892 115 R HA 0.646 4.987 4.340 0.000 0.000 0.265 115 R C -0.509 175.727 176.300 -0.106 0.000 1.025 115 R CA -0.618 55.386 56.100 -0.161 0.000 0.982 115 R CB 1.150 31.255 30.300 -0.325 0.000 1.185 115 R HN 0.105 nan 8.270 nan 0.000 0.484 116 T N 2.271 116.796 114.554 -0.050 0.000 2.832 116 T HA 0.187 4.537 4.350 0.000 0.000 0.296 116 T C -0.400 174.287 174.700 -0.022 0.000 0.968 116 T CA -0.378 61.706 62.100 -0.027 0.000 1.107 116 T CB 0.534 69.397 68.868 -0.008 0.000 0.916 116 T HN 0.128 nan 8.240 nan 0.000 0.517 117 L N 5.634 126.836 121.223 -0.034 0.000 2.292 117 L HA 0.653 4.993 4.340 0.000 0.000 0.284 117 L C -0.854 175.965 176.870 -0.086 0.000 1.065 117 L CA -0.209 54.596 54.840 -0.057 0.000 0.806 117 L CB 0.927 42.990 42.059 0.007 0.000 1.175 117 L HN 0.428 nan 8.230 nan 0.000 0.431 118 V N 5.387 125.226 119.914 -0.126 0.000 2.789 118 V HA 0.565 4.685 4.120 0.000 0.000 0.311 118 V C -0.819 175.152 176.094 -0.206 0.000 1.073 118 V CA -0.796 61.373 62.300 -0.217 0.000 0.921 118 V CB 2.078 33.645 31.823 -0.426 0.000 1.009 118 V HN 0.575 nan 8.190 nan 0.000 0.426 119 V N 4.372 124.179 119.914 -0.178 0.000 2.495 119 V HA 0.601 4.721 4.120 0.000 0.000 0.298 119 V C -0.452 175.533 176.094 -0.182 0.000 1.031 119 V CA -0.238 62.045 62.300 -0.029 0.000 0.871 119 V CB 1.464 33.353 31.823 0.110 0.000 0.988 119 V HN 0.931 nan 8.190 nan 0.000 0.432 120 H N 3.579 122.694 119.070 0.074 0.000 2.499 120 H HA 0.302 4.858 4.556 0.000 0.000 0.352 120 H C 0.710 176.172 175.328 0.223 0.000 1.237 120 H CA 0.279 56.390 56.048 0.106 0.000 1.343 120 H CB 1.859 31.670 29.762 0.081 0.000 1.578 120 H HN 0.863 nan 8.280 nan 0.000 0.577 121 E N 1.275 121.672 120.200 0.327 0.000 2.028 121 E HA -0.081 4.269 4.350 0.000 0.000 0.191 121 E C -0.256 176.456 176.600 0.186 0.000 0.988 121 E CA 1.004 57.570 56.400 0.277 0.000 0.799 121 E CB 0.336 30.137 29.700 0.168 0.000 0.755 121 E HN 0.433 nan 8.360 nan 0.000 0.447 122 K N -0.174 120.284 120.400 0.097 0.000 2.288 122 K HA 0.561 4.881 4.320 0.000 0.000 0.234 122 K C -0.590 175.984 176.600 -0.044 0.000 1.037 122 K CA -0.550 55.718 56.287 -0.032 0.000 0.914 122 K CB 1.349 33.848 32.500 -0.001 0.000 1.197 122 K HN 0.095 nan 8.250 nan 0.000 0.471 123 A N 0.987 123.767 122.820 -0.066 0.000 2.371 123 A HA 0.063 4.384 4.320 0.000 0.000 0.257 123 A C -0.420 177.193 177.584 0.049 0.000 1.089 123 A CA -0.182 51.846 52.037 -0.016 0.000 0.794 123 A CB 0.210 19.195 19.000 -0.025 0.000 1.029 123 A HN 0.675 nan 8.150 nan 0.000 0.488 124 D N 0.841 121.309 120.400 0.114 0.000 2.312 124 D HA 0.156 4.796 4.640 0.000 0.000 0.252 124 D C 0.047 176.434 176.300 0.146 0.000 1.150 124 D CA -0.173 53.941 54.000 0.189 0.000 0.870 124 D CB 1.137 42.148 40.800 0.351 0.000 1.153 124 D HN 0.531 nan 8.370 nan 0.000 0.457 125 D N 3.557 124.030 120.400 0.122 0.000 2.328 125 D HA -0.037 4.603 4.640 0.000 0.000 0.226 125 D C 1.048 177.413 176.300 0.108 0.000 1.066 125 D CA -0.149 53.905 54.000 0.090 0.000 0.861 125 D CB -0.598 40.234 40.800 0.053 0.000 0.912 125 D HN 0.535 nan 8.370 nan 0.000 0.521 126 L N -0.932 120.397 121.223 0.177 0.000 3.717 126 L HA -0.238 4.102 4.340 0.000 0.000 0.414 126 L C 1.415 178.326 176.870 0.067 0.000 1.228 126 L CA 0.158 55.060 54.840 0.103 0.000 0.918 126 L CB -2.277 39.807 42.059 0.042 0.000 1.865 126 L HN 0.412 nan 8.230 nan 0.000 0.922 127 G N -0.576 108.328 108.800 0.173 0.000 2.189 127 G HA2 -0.361 3.599 3.960 0.000 0.000 0.267 127 G HA3 -0.361 3.599 3.960 0.000 0.000 0.267 127 G C 0.585 175.507 174.900 0.036 0.000 0.975 127 G CA 0.821 45.980 45.100 0.099 0.000 0.644 127 G HN 0.536 nan 8.290 nan 0.000 0.537 128 K N 0.496 120.916 120.400 0.033 0.000 2.827 128 K HA 0.431 4.752 4.320 0.000 0.000 0.222 128 K C 1.722 178.331 176.600 0.016 0.000 1.114 128 K CA 0.354 56.651 56.287 0.016 0.000 1.206 128 K CB 0.369 32.877 32.500 0.013 0.000 1.035 128 K HN 0.287 nan 8.250 nan 0.000 0.464 129 G N -0.630 108.180 108.800 0.018 0.000 3.192 129 G HA2 0.200 4.160 3.960 0.000 0.000 0.239 129 G HA3 0.200 4.160 3.960 0.000 0.000 0.239 129 G C 0.934 175.837 174.900 0.005 0.000 1.084 129 G CA 0.187 45.294 45.100 0.011 0.000 0.784 129 G HN 0.411 nan 8.290 nan 0.000 0.540 130 G N 0.400 109.202 108.800 0.003 0.000 2.199 130 G HA2 -0.286 3.674 3.960 0.000 0.000 0.254 130 G HA3 -0.286 3.674 3.960 0.000 0.000 0.254 130 G C 0.286 175.185 174.900 -0.002 0.000 0.982 130 G CA 0.493 45.593 45.100 -0.000 0.000 0.632 130 G HN 1.064 nan 8.290 nan 0.000 0.529 131 N N -0.267 118.431 118.700 -0.003 0.000 2.457 131 N HA 0.561 5.302 4.740 0.000 0.000 0.290 131 N C 0.651 176.155 175.510 -0.010 0.000 1.232 131 N CA -0.269 52.777 53.050 -0.007 0.000 0.852 131 N CB 1.062 39.545 38.487 -0.008 0.000 1.313 131 N HN 0.107 nan 8.380 nan 0.000 0.522 132 E N -0.257 119.936 120.200 -0.012 0.000 2.038 132 E HA -0.200 4.150 4.350 0.000 0.000 0.195 132 E C 0.899 177.484 176.600 -0.024 0.000 1.000 132 E CA 1.410 57.801 56.400 -0.015 0.000 0.803 132 E CB 0.049 29.740 29.700 -0.014 0.000 0.750 132 E HN 0.583 nan 8.360 nan 0.000 0.448 133 E N 0.002 120.184 120.200 -0.031 0.000 2.267 133 E HA -0.170 4.180 4.350 0.000 0.000 0.197 133 E C 2.035 178.595 176.600 -0.066 0.000 0.998 133 E CA 0.732 57.101 56.400 -0.052 0.000 0.830 133 E CB -0.180 29.493 29.700 -0.045 0.000 0.751 133 E HN 0.134 nan 8.360 nan 0.000 0.491 134 S N 0.258 115.937 115.700 -0.035 0.000 2.368 134 S HA -0.114 4.356 4.470 0.000 0.000 0.225 134 S C 1.935 176.536 174.600 0.001 0.000 1.030 134 S CA 1.855 60.044 58.200 -0.018 0.000 0.999 134 S CB -0.147 63.056 63.200 0.006 0.000 0.844 134 S HN 0.414 nan 8.310 nan 0.000 0.459 135 T N -1.391 113.164 114.554 0.002 0.000 3.169 135 T HA 0.325 4.676 4.350 0.000 0.000 0.250 135 T C 1.050 175.770 174.700 0.033 0.000 1.111 135 T CA 0.113 62.228 62.100 0.025 0.000 1.010 135 T CB 0.083 68.951 68.868 0.000 0.000 0.984 135 T HN 0.466 nan 8.240 nan 0.000 0.537 136 E N 0.961 121.140 120.200 -0.034 0.000 2.357 136 E HA 0.047 4.397 4.350 0.000 0.000 0.202 136 E C 1.821 178.249 176.600 -0.286 0.000 0.855 136 E CA 0.956 57.316 56.400 -0.066 0.000 1.048 136 E CB 0.665 30.312 29.700 -0.087 0.000 1.037 136 E HN 0.610 nan 8.360 nan 0.000 0.499 137 T N -3.367 110.954 114.554 -0.389 0.000 3.004 137 T HA 0.314 4.664 4.350 0.000 0.000 0.266 137 T C 1.407 175.754 174.700 -0.588 0.000 0.986 137 T CA 0.507 62.282 62.100 -0.540 0.000 0.902 137 T CB 1.126 69.820 68.868 -0.290 0.000 1.118 137 T HN 0.272 nan 8.240 nan 0.000 0.522 138 G N 2.549 111.020 108.800 -0.549 0.000 2.148 138 G HA2 -0.326 3.634 3.960 0.000 0.000 0.254 138 G HA3 -0.326 3.634 3.960 0.000 0.000 0.254 138 G C 0.369 175.216 174.900 -0.090 0.000 0.981 138 G CA 0.073 45.004 45.100 -0.280 0.000 0.670 138 G HN 0.653 nan 8.290 nan 0.000 0.528 139 N N -2.065 116.570 118.700 -0.108 0.000 2.735 139 N HA -0.245 4.495 4.740 0.000 0.000 0.248 139 N C 1.309 176.796 175.510 -0.037 0.000 1.083 139 N CA 1.474 54.492 53.050 -0.054 0.000 0.703 139 N CB -1.337 37.136 38.487 -0.023 0.000 1.005 139 N HN 1.568 nan 8.380 nan 0.000 0.550 140 A N -0.260 122.513 122.820 -0.077 0.000 2.218 140 A HA 0.468 4.788 4.320 0.000 0.000 0.209 140 A C 1.525 179.106 177.584 -0.005 0.000 1.168 140 A CA 1.490 53.484 52.037 -0.072 0.000 0.804 140 A CB -0.062 18.801 19.000 -0.228 0.000 0.834 140 A HN 1.194 nan 8.150 nan 0.000 0.482 141 G N -0.215 108.589 108.800 0.006 0.000 2.645 141 G HA2 -0.093 3.867 3.960 0.000 0.000 0.239 141 G HA3 -0.093 3.867 3.960 0.000 0.000 0.239 141 G C 0.346 175.356 174.900 0.182 0.000 1.331 141 G CA 0.140 45.287 45.100 0.078 0.000 0.890 141 G HN 1.723 nan 8.290 nan 0.000 0.572 142 S N -0.540 115.259 115.700 0.164 0.000 2.572 142 S HA 0.416 4.886 4.470 0.000 0.000 0.267 142 S C 0.537 175.270 174.600 0.221 0.000 1.361 142 S CA 0.646 58.948 58.200 0.171 0.000 1.009 142 S CB 0.713 63.970 63.200 0.096 0.000 0.888 142 S HN 0.816 nan 8.310 nan 0.000 0.553 143 R N 1.465 122.023 120.500 0.097 0.000 2.235 143 R HA 0.312 4.652 4.340 0.000 0.000 0.338 143 R C 0.834 177.093 176.300 -0.068 0.000 1.087 143 R CA -0.319 55.734 56.100 -0.080 0.000 0.948 143 R CB 0.228 30.445 30.300 -0.138 0.000 1.099 143 R HN 0.621 nan 8.270 nan 0.000 0.483 144 L N 1.277 122.462 121.223 -0.064 0.000 2.027 144 L HA 0.012 4.353 4.340 0.000 0.000 0.206 144 L C 0.944 177.776 176.870 -0.063 0.000 1.074 144 L CA 1.097 55.912 54.840 -0.043 0.000 0.745 144 L CB -0.209 41.831 42.059 -0.032 0.000 0.898 144 L HN 0.589 nan 8.230 nan 0.000 0.433 145 A N -1.422 121.344 122.820 -0.090 0.000 2.594 145 A HA 0.580 4.901 4.320 0.000 0.000 0.295 145 A C -0.942 176.587 177.584 -0.092 0.000 1.071 145 A CA -0.590 51.403 52.037 -0.074 0.000 0.685 145 A CB 1.314 20.282 19.000 -0.053 0.000 1.285 145 A HN 0.317 nan 8.150 nan 0.000 0.405 146 c N -0.875 117.681 118.600 -0.074 0.000 3.285 146 c HA 1.077 5.647 4.570 0.000 0.000 0.320 146 c C 0.171 174.237 174.090 -0.040 0.000 1.411 146 c CA -0.260 56.023 56.329 -0.076 0.000 1.429 146 c CB 1.222 43.665 42.510 -0.112 0.000 1.812 146 c HN 2.346 nan 8.230 nan 0.000 0.454 147 G N -0.229 108.554 108.800 -0.029 0.000 2.733 147 G HA2 0.562 4.522 3.960 0.000 0.000 0.297 147 G HA3 0.562 4.522 3.960 0.000 0.000 0.297 147 G C -1.640 173.253 174.900 -0.012 0.000 1.452 147 G CA -0.420 44.672 45.100 -0.013 0.000 0.940 147 G HN 1.117 nan 8.290 nan 0.000 0.547 148 V N 2.616 122.522 119.914 -0.014 0.000 2.555 148 V HA 0.225 4.345 4.120 0.000 0.000 0.286 148 V C 0.775 176.856 176.094 -0.022 0.000 1.044 148 V CA -0.216 62.070 62.300 -0.022 0.000 1.026 148 V CB 1.017 32.828 31.823 -0.021 0.000 0.981 148 V HN 0.549 nan 8.190 nan 0.000 0.480 149 I N 4.953 125.492 120.570 -0.051 0.000 2.452 149 I HA 0.409 4.579 4.170 0.000 0.000 0.287 149 I C 0.968 177.043 176.117 -0.070 0.000 1.079 149 I CA 0.616 61.876 61.300 -0.067 0.000 1.387 149 I CB 0.455 38.333 38.000 -0.205 0.000 1.404 149 I HN 0.728 nan 8.210 nan 0.000 0.522 150 G N 6.469 115.251 108.800 -0.030 0.000 2.569 150 G HA2 0.655 4.615 3.960 0.000 0.000 0.300 150 G HA3 0.655 4.615 3.960 0.000 0.000 0.300 150 G C -0.538 174.354 174.900 -0.014 0.000 1.269 150 G CA -0.885 44.198 45.100 -0.028 0.000 0.959 150 G HN 0.468 nan 8.290 nan 0.000 0.478 151 I N 1.367 121.929 120.570 -0.014 0.000 2.587 151 I HA 0.305 4.476 4.170 0.000 0.000 0.284 151 I C 0.937 177.061 176.117 0.012 0.000 1.134 151 I CA 0.043 61.343 61.300 -0.001 0.000 1.410 151 I CB 0.861 38.859 38.000 -0.003 0.000 1.392 151 I HN 0.486 nan 8.210 nan 0.000 0.545 152 A N 6.637 129.472 122.820 0.025 0.000 2.299 152 A HA 0.519 4.840 4.320 0.000 0.000 0.332 152 A C -0.323 177.282 177.584 0.035 0.000 1.131 152 A CA -0.523 51.531 52.037 0.029 0.000 0.844 152 A CB 1.445 20.465 19.000 0.034 0.000 1.251 152 A HN 0.740 nan 8.150 nan 0.000 0.486 153 Q N 0.000 119.821 119.800 0.035 0.000 2.315 153 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 153 Q CA 0.000 55.826 55.803 0.038 0.000 1.022 153 Q CB 0.000 28.756 28.738 0.031 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481